The main research topic is drug design, especially computer-aided molecular design. Indication areas are mainly cancer and anti-microbials.
Research groups
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Medicinal chemistry and organic synthesis facilit… 01.01.2010 - -
Molecular Modeling and Drug Design Research Group 01.01.2010 -
Projects
Publications
225/225 items-
Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity
Flury, Philipp; Breidenbach, Julian; Krüger, Nadine; Voget, Rabea; Schäkel, Laura; Si, Yaoyao; Krasniqi, Vesa; Calistri, Sara; Olfert, Matthias; Sylvester, Katharina; Rocha, Cheila; Ditzinger, Raphael; Rasch, Alexander; Pöhlmann, Stefan; Kronenberger, Thales; Poso, Antti; Rox, Katharina; Laufer, Stefan A; Müller, Christa E.; Gütschow, Michael; Pillaiyar, Thanigaimalai. 2024. ACS pharmacology & translational science. 7: 493-514 -
Cyclophilin A is a ligand for RAGE in thrombo-inflammation
Seizer, Peter; von Ungern-Sternberg, Saskia N I; Haug, Verena; Dicenta, Valerie; Rosa, Annabelle; Butt, Elke; Noethel, Moritz; Rohlfing, Anne-Katrin; Sigle, Manuel; Nawroth, Peter P; Nussbaum, Claudia; Sperandio, Markus; Kusch, Charly; Meub, Mara; Sauer, Markus; Muenzer, Patrick; Bieber, Kristin; Stanger, Anna; Mack, Andreas F; Huber, Rene; Brand, Korbinian; Lehners, Moritz; Feil, Robert; Poso, Antti; Krutzke, Konstantin; Schaeffer, Tilman E; Nieswandt, Bernhard; Borst, Oliver; May, Andreas E; Z. 2024. Cardiovascular research. 120: 385-402 -
Development of Selective Pyrido[2,3-d]pyrimidin-7(8H)-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors
Rak, Marcel; Menge, Amelie; Tesch, Roberta; Berger, Lena M; Balourdas, Dimitrios-Ilias; Shevchenko, Ekaterina; Kramer, Andreas; Elson, Lewis; Berger, Benedict-Tilman; Abdi, Ismahan; Wahl, Laurenz M; Poso, Antti; Kaiser, Astrid; Hanke, Thomas; Kronenberger, Thales; Joerger, Andreas C; Muller, Susanne; Knapp, Stefan. 2024. Journal of medicinal chemistry. 67: 3813-3842 -
Drug repurposing platform for deciphering the druggable SARS-CoV-2 interactome
Bogacheva, Mariia S; Kuivanen, Suvi; Potdar, Swapnil; Hassinen, Antti; Huuskonen, Sini; Pöhner, Ina; Luck, Tamara J; Turunen, Laura; Feodoroff, Michaela; Szirovicza, Leonora; Savijoki, Kirsi; Saarela, Jani; Tammela, Päivi; Paavolainen, Lassi; Poso, Antti; Varjosalo, Markku; Kallioniemi, Olli; Pietiäinen, Vilja; Vapalahti, Olli. 2024. Antiviral research. 223: -
First-in-class MKK4 inhibitors enhance liver regeneration and prevent liver failure
Zwirner, Stefan; Abu Rmilah, Anan A; Klotz, Sabrina; Pfaffenroth, Bent; Kloevekorn, Philip; Moschopoulou, Athina A; Schuette, Svenja; Haag, Mathias; Selig, Roland; Li, Kewei; Zhou, Wei; Nelson, Erek; Poso, Antti; Chen, Harvey; Amiot, Bruce; Jia, Yao; Minshew, Anna; Michalak, Gregory; Cui, Wei; Rist, Elke; Longerich, Thomas; Jung, Birgit; Felgendreff, Philipp; Trompak, Omelyan; Premsrirut, Prem K; Gries, Katharina; Muerdter, Thomas E; Heinkele, Georg; Wuestefeld, Torsten; Shapiro, David; Weissbac. 2024. Cell. 187: 1666–1684 -
Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors
Wittlinger, Florian; Ogboo, Blessing C; Shevchenko, Ekaterina; Damghani, Tahereh; Pham, Calvin D; Schaeffner, Ilse K; Oligny, Brandon T; Chitnis, Surbhi P; Beyett, Tyler S; Rasch, Alexander; Buckley, Brian; Urul, Daniel A; Shaurova, Tatiana; May, Earl W; Schaefer, Erik M; Eck, Michael J; Hershberger, Pamela A; Poso, Antti; Laufer, Stefan A; Heppner, David E. 2024. Communications chemistry. 7: . 38 -
The molecular interaction pattern of lenvatinib enables inhibition of wild-type or kinase-mutated FGFR2-driven cholangiocarcinoma
Spahn, Stephan; Kleinhenz, Fabian; Shevchenko, Ekaterina; Stahl, Aaron; Rasen, Yvonne; Geisler, Christine; Ruhm, Kristina; Klaumuenzer, Marion; Kronenberger, Thales; Laufer, Stefan A; Sundberg-Malek, Holly; Bui, Khac Cuong; Horger, Marius; Biskup, Saskia; Schulze-Osthoff, Klaus; Templin, Markus; Malek, Nisar P; Poso, Antti; Bitzer, Michael. 2024. Nature communications. 15: . 1287 -
1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors
Tavares, Maurício T; Krüger, Arne; Yan, Sun L Rei; Waitman, Karoline B; Gomes, Vinícius M; de Oliveira, Daffiny Sumam; Paz, Franciarli; Hilscher, Sebastian; Schutkowski, Mike; Sippl, Wolfgang; Ruiz, Claudia; Toledo, Mônica F Z J; Hassimotto, Neuza M A; Machado-Neto, João A; Poso, Antti; Cameron, Michael D; Bannister, Thomas D; Palmisano, Giuseppe; Wrenger, Carsten; Kronenberger, Thales; Parise-Filho, Roberto. 2023. Scientific reports. 13: . 21006 -
Characterization of Potent ABCG2 Inhibitor Derived from Chromone: From the Mechanism of Inhibition to Human Extracellular Vesicles for Drug Delivery
Valdameri, Glaucio; Kita, Diogo Henrique; Dutra, Julia de Paula; Gomes, Diego Lima; Tonduru, Arun Kumar; Kronenberger, Thales; Gavinho, Bruno; Rossi, Izadora Volpato; Carvalho, Mariana Mazetto de; Pérès, Basile; Zattoni, Ingrid Fatima; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Freitas, Rilton Alves de; Poso, Antti; Ambudkar, Suresh V.; Ramirez, Marcel I.; Boumendjel, Ahcène; Moure, Vivian Rotuno. 2023. Pharmaceutics. 15: -
Design and Optimization of Novel Benzimidazole- and Imidazo[4,5-b]pyridine-Based ATM Kinase Inhibitors with Subnanomolar Activities
Dimitrov, Teodor; Moschopoulou, Athina Anastasia; Seidel, Lennart; Kronenberger, Thales; Kudolo, Mark; Poso, Antti; Geibel, Christian; Wölffing, Pascal; Dauch, Daniel; Zender, Lars; Schollmeyer, Dieter; Bajorath, Jürgen; Forster, Michael; Laufer, Stefan. 2023. Journal of medicinal chemistry. 66: 7304-7330 -
Development of Ligands for the Super Conserved Orphan G Protein-Coupled Receptor GPR27 with Improved Efficacy and Potency
Pillaiyar, Thanigaimalai; Wozniak, Monika; Abboud, Dayana; Rasch, Alexander; Liebing, Aenne-Dorothea; Poso, Antti; Kronenberger, Thales; Stäubert, Claudia; Laufer, Stefan A; Hanson, Julien. 2023. Journal of medicinal chemistry. 66: 17118-17137 -
Direct pathway cloning and expression of the radiosumin biosynthetic gene cluster
Ouyang, Xiaodan; D'Agostino, Paul M; Wahlsten, Matti; Delbaje, Endrews; Jokela, Jouni; Permi, Perttu; Gaiani, Greta; Poso, Antti; Bartos, Piia; Gulder, Tobias AM; Koistinen, Hannu; Fewer, David P. 2023. Organic and biomolecular chemistry. 21: 4893-4908 -
Farmaseuttinen kemia
Jarho, Pekka; Lahtela-Kakkonen, Maija; Vepsäläinen, Jouko; Rautio, Jarkko; Huttunen, Kristiina; Poso, Antti; Auriola, Seppo. 2023. Publications of the University of Eastern Finland. General series. 44: 32-35 -
Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries
Sivula, Toni; Yetukuri, Laxman; Kalliokoski, Tuomo; Käsnänen, Heikki; Poso, Antti; Pöhner, Ina. 2023. Journal of chemical information and modeling. 63: 5773-5783 -
Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily
Rak, Marcel; Tesch, Roberta; Berger, Lena M; Shevchenko, Ekaterina; Raab, Monika; Tjaden, Amelie; Zhubi, Rezart; Balourdas, Dimitrios-Ilias; Joerger, Andreas C; Poso, Antti; Krämer, Andreas; Elson, Lewis; Lučić, Aleksandar; Kronenberger, Thales; Hanke, Thomas; Strebhardt, Klaus; Sanhaji, Mourad; Knapp, Stefan. 2023. European journal of medicinal chemistry. 254: -
Sodium-Dependent Neutral Amino Acid Transporter 2 Can Serve as a Tertiary Carrier for l -Type Amino Acid Transporter 1-Utilizing Prodrugs
Huttunen, Johanna; Kronenberger, Thales; Montaser, Ahmed B.; Králová, Adéla; Terasaki, Tetsuya; Poso, Antti; Huttunen, Kristiina M.. 2023. Molecular pharmaceutics. 20: 1331-1346 -
Structural and molecular characterization of lopinavir and ivermectin as breast cancer resistance protein (BCRP/ABCG2) inhibitors
Dutra, Julia de Paula; Scheiffer, Gustavo; Kronenberger, Thales; Gomes, Lucas Julian Cruz; Zanzarini, Isadora; dos Santos, Kelly Karoline; Tonduru, Arun K.; Poso, Antti; Rego, Fabiane Gomes de Moraes; Picheth, Geraldo; Valdameri, Glaucio; Moure, Vivian Rotuno. 2023. Excli journal. 22: 1155-1172 -
Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors
Maltarollo, Vinicius Goncalves; da Silva, Elany Barbosa; Kronenberger, Thales; Andrade, Marina Mol Sena; Marques, Gabriel V. de Lima; Oliveira, Nereu J. Candido; Santos, Lucianna H.; Rezende Junior, Celso de Oliveira; Martinho, Ana C. Cassiano; Skinner, Danielle; Fajtova, Pavla; Fernandes, Thais H.; dos Santos, Eduardo da Silveira; Gazolla, Poliana A. Rodrigues; de Souza, Ana P. Martins; da Silva, Milene Lopes; dos Santos, Fabiola S.; Lavorato, Stefania N.; Bretas, Ana C. Oliveira; Carvalho, Dio. 2023. Future medicinal chemistry. 15: 959-985 -
Targeting Glial Cells by Organic Anion-Transporting Polypeptide 1C1 (OATP1C1)-Utilizing l-Thyroxine-Derived Prodrugs
Tonduru, Arun Kumar; Maljaei, Seyed Hamed; Adla, Santosh Kumar; Anamea, Landry; Tampio, Janne; Králová, Adéla; Jalkanen, Aaro J; Espada, Catarina; Santos, Inês Falcato; Montaser, Ahmed B; Rautio, Jarkko; Kronenberger, Thales; Poso, Antti; Huttunen, Kristiina M. 2023. Journal of medicinal chemistry. 66: 15094-15114 -
Trypanosoma cruzi Sirtuin 2 as a Relevant Druggable Target: New Inhibitors Developed by Computer-Aided Drug Design
Ferreira, Glaucio Monteiro; Kronenberger, Thales; Maltarollo, Vinicius Gonçalves; Poso, Antti; de Moura Gatti, Fernando; Almeida, Vitor Medeiros; Marana, Sandro Roberto; Lopes, Carla Duque; Tezuka, Daiane Yukie; de Albuquerque, Sérgio; da Silva Emery, Flavio; Trossini, Gustavo Henrique Goulart. 2023. Pharmaceuticals. 16: -
Virtual Screening Assisted Search for Inhibitors of the Translocated Intimin Receptor of Enteropathogenic Escherichia Coli
Pylkkö, Tuomas; Tomašič, Tihomir; Poso, Antti; Tammela, Päivi. 2023. Chembiochem. 2024; 25: . e202300638 -
Amide-functionalized 1,2,4-Triazol-5-amines as Covalent Inhibitors of Blood Coagulation Factor XIIa and Thrombin
Imberg, Lukas; Platte, Simon; Erbacher, Catharina; Daniliuc, Constantin G.; Kalinina, Svetlana A.; Dörner, Wolfgang; Poso, Antti; Karst, Uwe; Kalinin, Dmitrii V.. 2022. ACS pharmacology & translational science. 5: 1318-1347 -
Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes
Tonduru, Arun Kumar; Adla, Santosh Kumar; Huttunen, Kristiina M.; Kronenberger, Thales; Poso, Antti. 2022. Molecules. 27: -
Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation
Bayrak, Alp; Mohr, Florian; Kolb, Kyra; Szpakowska, Martyna; Shevchenko, Ekaterina; Dicenta, Valerie; Rohlfing, Anne-Katrin; Kudolo, Mark; Pantsar, Tatu; Günther, Marcel; Kaczor, Agnieszka A.; Poso, Antti; Chevigné, Andy; Pillaiyar, Thanigaimalai; Gawaz, Meinrad; Laufer, Stefan A.. 2022. Journal of medicinal chemistry. 65: 13365–13384 -
Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels
Maltarollo, Vinicius Gonçalves; Shevchenko, Ekaterina; Lima, Igor Daniel de Miranda; Cino, Elio A; Ferreira, Glaucio Monteiro; Poso, Antti; Kronenberger, Thales. 2022. Journal of chemical information and modeling. 66: 5746-5761 -
Effects of PCSK9 missense variants on molecular conformation and biological activity in transfected HEK293FT cells
Los, Bruna; Monteiro Ferreira, Glaucio; Bassani Borges, Jéssica; Kronenberger, Thales; Fernandes de Oliveira, Victor; Dagli-Hernandez, Carolina; Hernandes Bortolin, Raul; Marques Gonçalves, Rodrigo; Arpad Faludi, Andre; Akira Mori, Augusto; Kristini Almendros Barbosa, Thais; Caroline Costa de Freitas, Renata; Elim Jannes, Cinthia; da Costa Pereira, Alexandre; Medeiros Bastos, Gisele; Poso, Antti; Dominguez Crespo Hirata, Rosario; Hiroyuki Hirata, Mario. 2022. Gene. 2023; 851: -
Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes
Bartuzi, Damian; Kędzierska, Ewa; Targowska-Duda, Katarzyna M.; Koszła, Oliwia; Wróbel, Tomasz M.; Jademyr, Simon; Karcz, Tadeusz; Szczepańska, Katarzyna; Stępnicki, Piotr; Wronikowska-Denysiuk, Olga; Biała, Grażyna; Handzlik, Jadwiga; Kristensen, Jesper L.; Poso, Antti; Kaczor, Agnieszka A.. 2022. Scientific reports. 12: . 21192 -
Inhibitor induced conformational changes in SARS-COV-2 papain-like protease
Ferreira, Glaucio Monteiro; Pillaiyar, Thanigaimalai; Hirata, Mario Hiroyuki; Poso, Antti; Kronenberger, Thales. 2022. Scientific reports. 12: . 11585 -
Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure–Activity Relationships, Antiviral Activity, and X-ray Structure Determination
Pillaiyar, Thanigaimalai; Flury, Philipp; Krüger, Nadine; Su, Haixia; Schäkel, Laura; Barbosa Da Silva, Elany; Eppler, Olga; Kronenberger, Thales; Nie, Tianqing; Luedtke, Stephanie; Rocha, Cheila; Sylvester, Katharina; Petry, Marvin RI; McKerrow, James H; Poso, Antti; Pöhlmann, Stefan; Gütschow, Michael; O’Donoghue, Anthony J; Xu, Yechun; Müller, Christa E; Laufer, Stefan A. 2022. Journal of medicinal chemistry. 65: 9376-9395 -
Structural Features Affecting the Interactions and Transportability of LAT1-Targeted Phenylalanine Drug Conjugates
Bahrami, Katayun; Järvinen, Juulia; Laitinen, Tuomo; Reinisalo, Mika; Honkakoski, Paavo; Poso, Antti; Huttunen, Kristiina M.; Rautio, Jarkko. 2022. Molecular pharmaceutics. 2023; 20: 206-218 -
Structure of POPC Lipid Bilayers in OPLS3e Force Field
Kurki, Milla; Poso, Antti; Bartos, Piia; Miettinen, Markus S. 2022. Journal of chemical information and modeling. 62: 6462–6474 -
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2
Santos, Lucianna H.; Kronenberger, Thales; Almeida, Renata G.; Silva, Elany B.; Rocha, Rafael E. O.; Oliveira, Joyce C.; Barreto, Luiza V.; Skinner, Danielle; Fajtová, Pavla; Giardini, Miriam A.; Woodworth, Brendon; Bardine, Conner; Lourenço, André L.; Craik, Charles S.; Poso, Antti; Podust, Larissa M.; McKerrow, James H.; Siqueira-Neto, Jair L.; O’Donoghue, Anthony J.; da Silva Júnior, Eufrânio N.; Ferreira, Rafaela S.. 2022. Journal of chemical information and modeling. 62: 6553-6573 -
Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection
Laitinen, Tuomo; Meili, Theres; Koyioni, Maria; Koutentis, Panayiotis A; Poso, Antti; Hofmann-Lehmann, Regina; Asquith, Christopher RM. 2022. Bioorganic and medicinal chemistry. 68: -
The Use of Lymphocyte Stimulation Test in Severe Nabumetone-Induced Stevens-Johnson Syndrome: A Case Report
Harvima, Rauno J; Harvima, Ilkka T; Poso, Antti; Rysä , Jaana; Ojala, Raimo . 2022. Journal of clinical case reports. 12: -
WaterMap‐Guided Structure‐Based Virtual Screening for Acetylcholinesterase Inhibitors
Targowska‐Duda, Katarzyna M.; Maj, Maciej; Drączkowski, Piotr; Budzyńska, Barbara; Boguszewska‐Czubara, Anna; Wróbel, Tomasz M.; Laitinen, Tuomo; Kaczmar, Patrycja; Poso, Antti; Kaczor, Agnieszka A.. 2022. Chemmedchem. 17: . e202100721 -
When the two become one: conformational changes in FXR/RXR heterodimers bound to steroidal antagonists
Díaz-Holguín, Alejandro; Rashidian, Azam; Pijnenburg, Dirk; Ferreira, Glaucio Monteiro; Stefela, Alzbeta; Kaspar, Miroslav; Kudova, Eva; Poso, Antti; van Beuningen, Rinie; Pavek, Petr; Kronenberger, Thales. 2022. Chemmedchem. 2023; 18: -
A new porphyrin as selective substrate-based inhibitor of breast cancer resistance protein (BCRP/ABCG2)
Zattoni, Ingrid Fatima; Kronenberger, Thales; Kita, Diogo Henrique; Guanaes, Lais Danciguer; Guimarães, Matheus Murmel; de Oliveira Prado, Larissa; Ziasch, Melanie; Vesga, Luis C.; Gomes de Moraes Rego, Fabiane; Picheth, Geraldo; Gonçalves, Marcos Brown; Noseda, Miguel D.; Ducatti, Diogo R.B.; Poso, Antti; Robey, Robert W.; Ambudkar, Suresh V.; Moure, Vivian Rotuno; Gonçalves, Alan Guilherme; Valdameri, Glaucio. 2021. Chemico-biological interactions. 351: 109718 -
Docking-Based 3D-QSAR Studies for 1,3,4-oxadiazol-2-one Derivatives as FAAH Inhibitors
Zieba, Agata; Laitinen, Tuomo; Patel, Jayendra Z.; Poso, Antti; Kaczor, Agnieszka A.. 2021. International journal of molecular sciences. 22: 6108 -
In vitro identification and in vivo confirmation of inhibitors for SPCSV RNA silencing suppressor, a viral RNase III
Wang, Linping; Poque, Sylvain; Laamanen, Karoliina; Saarela, Jani; Poso, Antti; Laitinen, Tuomo; Valkonen, Jari PT. 2021. Journal of virology. 95: e00107-21 -
Inhibition of prolyl oligopeptidase: A promising pathway to prevent the progression of age-related macular degeneration
Hellinen, Laura; Koskela, Ali; Vattulainen, Elina; Liukkonen, Mikko; Wegler, Christine; Treyer, Andrea; Handin, Niklas; Svensson, Richard; Myöhänen, Timo; Poso, Antti; Kaarniranta, Kai; Artursson, Per; Urtti, Arto. 2021. Biomedicine and pharmacotherapy. 2022; 146: 112501 -
LXRα activation and Raf inhibition trigger lethal lipotoxicity in liver cancer
Rudalska, Ramona; Harbig, Jule; Snaebjornsson, Marteinn T; Klotz, Sabrina; Zwirner, Stefan; Taranets, Liudmyla; Heinzmann, Florian; Kronenberger, Thales; Forster, Michael; Cui, Wei; D'Artista, Luana; Einig, Elias; Hinterleitner, Martina; Schmitz, Werner; Dylawerska, Agata; Kang, Tae-Won; Poso, Antti; Rosenfeldt, Mathias T; Malek, Nisar P; Bitzer, Michael; et al.. 2021. Nature cancer. 2: 201-217 -
Ligand Accessibility Insights to the Dengue virus NS3-NS2B Protease Assessed by long-timescale Molecular Dynamics Simulations
Kronenberger, Thales; Sa Magalhaes Serafim, Mateus; Kumar Tonduru, Arun; Goncalves Maltarollo, Vinicius; Poso, Antti. 2021. Chemmedchem. 16: 2524-2534 -
Molecular characteristics supporting L-Type amino acid transporter 1 (LAT1)-mediated translocation
Kärkkäinen, Jussi; Laitinen, Tuomo; Markowicz-Piasecka, Magdalena; Montaser, Ahmed; Lehtonen, Marko; Rautio, Jarkko; Gynther, Mikko; Poso, Antti; Huttunen, Kristiina M. 2021. Bioorganic chemistry. 112: 104921 -
Neurosteroids: Structure-Uptake Relationships and Computational Modeling of Organic Anion Transporting Polypeptides (OATP)1A2
Adla, Santosh Kumar; Tonduru, Arun Kumar; Kronenberger, Thales; Kudova, Eva; Poso, Antti; Huttunen, Kristiina M.. 2021. Molecules. 26: 5662 -
Potent Inhibitor of Human Trypsins from the Aeruginosin Family of Natural Products
Ahmed, Muhammad N.; Wahlsten, Matti; Jokela, Jouni; Nees, Matthias; Stenman, Ulf-Håkan; Alvarenga, Danillo O.; Strandin, Tomas; Sivonen, Kaarina; Poso, Antti; Permi, Perttu; Metsä-Ketelä, Mikko; Koistinen, Hannu; Fewer, David P.. 2021. Acs chemical biology. 16: 2537-2546 -
SARS-COV-2 Mpro conformational changes induced by covalently bound ligands
Ferreira, Glaucio Monteiro; Kronenberger, Thales; Tonduru, Arun Kumar; Hirata, Rosario Dominguez, Crespo; Hirata, Mario Hiroyuki; Poso, Antti. 2021. Journal of biomolecular structure and dynamics. Published online: 13 Sep 2021: 1 - 11 -
SARS-CoV-2--host proteome interactions for antiviral drug discovery
Liu, Xiaonan; Huuskonen, Sini; Laitinen, Tuomo; Redchuk, Taras; Bogacheva, Mariia; Salokas, Kari; Pöhner, Ina; Öhman, Tiina; Tonduru, Arun Kumar; Hassinen, Antti; Gawriyski, Lisa; Keskitalo, Salla; Vartiainen, Maria K.; Pietiäinen, Vilja; Poso, Antti; Varjosalo, Markku. 2021. Molecular systems biology. 17: e10396 -
Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models
Medarametla, Prasanthi; Kronenberger, Thales; Laitinen, Tuomo; Poso, Antti. 2021. Journal of chemical information and modeling. 61: 1346-1353 -
Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors
Tesch, R; Rak, M; Raab, M; Berger, LM; Kronenberger, T; Joerger, AC; Berger, BT; Abdi, I; Hanke, T; Poso, A; Strebhardt, K; Sanhaji, M; Knapp, S. 2021. Journal of medicinal chemistry. 64: 8142-8160 -
Targeting extracellular and juxtamembrane FGFR2 mutations in chemotherapy-refractory cholangiocarcinoma
Bitzer, Michael; Spahn, Stephan; Babaei, Sepideh; Horger, Marius; Singer, Stephan; Schulze-Osthoff, Klaus; Missios, Pavlos; Gatidis, Sergios; Nann, Dominik Mattern, Sven; Scheble, Veit; Nikolaou, Konstantin; Armeanu-Ebinger, Sorin; Schulze, Martin; Schroeder, Christopher; Biskup, Saskia; Beha, Janina; Claassen, Manfred; Ruhm, Kristina; Poso, Antti et al. 2021. npj precision oncology. 5: 80 -
Tetrahydroquinoline/4,5-Dihydroisoxazole Molecular Hybrids as Inhibitors of Breast Cancer Resistance Protein (BCRP/ABCG2)
Vesga, Luis C; Kronenberger, Thales; Tonduru, Arun Kumar; Kita, Diogo Henrique; Zattoni, Ingrid Fatima; Bernal, Cristian Camilo; Bohorquez, Arnold R Romero; Mendez-Sanchez, Stelia Carolina; Ambudkar, Suresh V; Valdameri, Glaucio; Poso, Antti. 2021. Chemmedchem. 16: 2686-2694 -
The Future of Medicinal Chemistry, PROTAC, and Undruggable Drug Targets
Poso, Antti. 2021. Journal of medicinal chemistry. 64: 10680-10681 -
Virus structure and structure-based antivirals
Plavec, Zlatka; Pöhner, Ina; Poso, Antti; Butcher, Sarah J. 2021. Current opinion in virology. 51: 16-24 -
Acylated 1 H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action
Korff, Marvin; Imberg, Lukas; Will, Jonas M; Bückreiß, Nico; Kalinina, Svetlana A; Wenzel, Benjamin M; Kastner, Gregor A; Daniliuc, Constantin G; Barth, Maximilian; Ovsepyan, Ruzanna A; Butov, Kirill R; Humpf, Hans-Ulrich; Lehr, Matthias; Panteleev, Mikhail A; Poso, Antti; Karst, Uwe; Steinmetzer, Torsten; Bendas, Gerd; Kalinin, Dmitrii V. 2020. Journal of medicinal chemistry. 63: 13159-13186 -
Antimicrobial and Antifungal Activity of Rare Substituted 1,2,3-Thiaselenazoles and Corresponding Matched Pair 1,2,3-Dithiazoles
Laitinen, Tuomo; Baranovsky, Ilia V; Konstantinova, Lidia S; Poso, Antti; Rakitin, Oleg A; Asquith, Christopher RM. 2020. Antibiotics. 9: E369 -
Deep Learning in Drug Target Interaction Prediction: Current and Future Perspective
Abbasi, Karim; Razzaghi, Parvin; Poso, Antti; Ghanbari-Ara, Saber; Masoudi-Nejad, Ali. 2020. Current medicinal chemistry. 27: 1-14 -
DeepCDA: Deep Cross-Domain Compound-Protein Affinity Prediction through LSTM and Convolutional Neural Networks
Abbasi, Karim; Razzaghi, Parvin; Poso, Antti; Amanlou, Massoud; Ghasemi, Jahan B; Masoudi-Nejad, Ali. 2020. Bioinformatics. 36: 4633-4642 -
Design, Synthesis and Biological Activity of Novel Substituted 3-benzoic Acid Derivatives as MtDHFR Inhibitors
Kronenberger, Thales; Ferreira, Glaucio Monteiro; de Souza, Alfredo Danilo Ferreira; da Silva Santos, Soraya; Poso, Antti; Ribeiro, João Augusto; Tavares, Maurício Temotheo; Pavan, Fernando Rogério; Trossini, Gustavo Henrique Goulart; Dias, Marcio Vinícius Bertacine; Parise-Filho, Roberto. 2020. Bioorganic and medicinal chemistry. 28: 115600 -
Evaluation of FASN inhibitors by a versatile toolkit reveals differences in pharmacology between human and rodent FASN preparations and in antiproliferative efficacy in vitro vs. in situ in human cancer cells
Singha, Prosanta; Mäklin, Kiira; Vihavainen, Taina; Laitinen, Tuomo; Nevalainen, Tapio; Patil, Mahadeo; Tonduru, Arun; Poso, Antti; Laitinen, Jarmo; Savinainen, Juha. 2020. European journal of pharmaceutical sciences. 149: 105321 -
Molecular Modeling of Protein Kinases: Current Status and Challenges
Poso, Antti. Teoksessa: Laufer, Stefan(toim.) , 2020. Proteinkinase Inhibitors. s. 25-41. Springer -
Targeting the water network in cyclin G associated kinase (GAK) with 4-anilino-quin(az)oline inhibitors
Asquith, Christopher Robert Michael; Tizzard, Graham J; Bennett, James M; Wells, Carrow I; Elkins, Jonathan M; Willson, Timothy M; Poso, Antti; Laitinen, Tuomo. 2020. Chemmedchem. 15: 1200-1215 -
The application of machine learning techniques to innovative antibacterial discovery and development
Serafim, Mateus Sá Magalhães; Kronenberger, Thales; Oliveira, Patrícia Rufino; Poso, Antti; Honório, Káthia Maria; Mota, Bruno Eduardo Fernandes; Maltarollo, Vinícius Gonçalves. 2020. Expert opinion on drug discovery. 15: 1165-1180 -
The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations
Shevchenko, Ekaterina; Poso, Antti; Pantsar, Tatu. 2020. Computational and Structural Biotechnology Journal. 18: 2687-2698 -
Transcription and Translation Inhibitors in Cancer Treatment
Laham-Karam, Nihay; Pinto, Gaspar; Poso, Antti; Kokkonen, Piia. 2020. Frontiers in chemistry. 8: 276 -
DPD-Inspired Discovery of Novel LsrK Kinase Inhibitors: An Opportunity To Fight Antimicrobial Resistance
Stotani, Silvia; Gatta, Viviana; Medarametla, Prasanthi; Padmanaban, Mohan; Karawajczyk, Anna; Giordanetto, Fabrizio; Tammela, Päivi; Laitinen, Tuomo; Poso, Antti; Tzalis, Dimitros; Collina, Simona. 2019. Journal of medicinal chemistry. 62: 2720-2737 -
Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery
Abbasi, Karim; Poso, Antti; Ghasemi, Jahanbakhsh; Amanlou, Massoud; Masoudi-Nejad, Ali. 2019. Journal of chemical information and modeling. 59: 4528-4539 -
Design and analysis of the 4-anilino-quin(az)oline kinase inhibition profiles of GAK/SLK/STK10 using quantitative structure activity relationships
Asquith, CRM; Laitinen, T; Bennett, JM; Wells, CI; Elkins, JM; Zuercher, WJ; Tizzard, G; Poso, A. 2019. Chemmedchem. 2020; 15: 26-49 -
Exploring the chemical space for freeze-drying excipients
Meng-Lund, Helena; Holm, Tobias Palle; Poso, Antti; Jorgensen, Lene; Rantanen, Jukka; Grohganz, Holger. 2019. International journal of pharmaceutics. 566: 254-263 -
In vitro and in silico evaluation of bikaverin as a potent inhibitor of human protein kinase CK2
Haidar, Samer; Aichele, Dagmar; Birus, Robin; Hielscher, Janine; Laitinen, Tuomo; Poso, Antti; Jose, Joachim. 2019. Molecules. 24: 1380 -
Investigation of the pentathiepin functionality as an inhibitor of Feline Immunodeficiency Virus (FIV) via a potential zinc ejection mechanism, as a model for HIV infection
Asquith, CRM; Laitinen, T; Konstantinova, LS; Tizzard, G; Poso, A; Rakitin, OA; Hofmann-Lehmann, R; Hilton, ST. 2019. Chemmedchem. 14: 454-461 -
Ligand- and Structure-Based Approaches of Escherichia coli FabI Inhibition by Triclosan Derivatives: From Chemical Similarity to Protein Dynamics Influence
Kronenberger, Thales; de Oliveira Fernades, Philipe; Drumond Franco, Isabella; Poso, Antti; Gonçalves Maltarollo, Vinícius. 2019. Chemmedchem. 14: 1995-2004 -
Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors
Heider, Fabian; Ansideri, Francesco; Tesch, Roberta; Pantsar, Tatu; Haun, Urs; Döring, Eva; Kudolo, Mark; Poso, Antti; Albrecht, Wolfgang; Laufer, Stefan A; Koch, Pierre. 2019. European journal of medicinal chemistry. 175: 309-329 -
The Universal 3D QSAR Model for Dopamine D2 Receptor Antagonists
Zieba, A; Zuk, J; Bartuzi, D; Matosiuk, D; Poso, A; Kaczor, AA. 2019. International journal of molecular sciences. 20: 4555 -
The inner rod of virulence-associated type III secretion systems constitutes a needle adapter of one helical turn that is deeply integrated into the system's export apparatus.
Torres-Vargas, CE; Kronenberger, T; Roos, N; Dietsche, T; Poso, A; Wagner, S. 2019. Molecular microbiology. 112: 918-931 -
Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling
Pantsar, Tatu; Rissanen, Sami; Dauch, Daniel; Laitinen, Tuomo; Vattulainen, Ilpo; Poso, Antti. 2018. PLoS computational biology. 14: e1006458 -
Binding Affinity via Docking: Fact and Fiction
Pantsar, Tatu; Poso, Antti. 2018. Molecules. 23: 1899 -
Molecular Modelling Approaches to Antibacterial Drug Design and Discovery
Kaczor, Agnieszka A; Medarametla, Prasanthi; Bartuzi, Damian; Kondej, Magdalena; Matosiuk, Dariusz; Poso, Antti. Teoksessa: Rahman, Atta-ur; Choudhary, Iqbal M(toim.) , 2018. Frontiers in Anti-Infective Drug Discovery. s. 153-222. Bentham science publishers -
Structure-based virtual screening of LsrK kinase inhibitors to target quorum sensing
Medarametla, Prasanthi; Gatta, Viviana; Kajander, Tommi; Laitinen, Tuomo; Tammela, Päivi; Poso Antti. 2018. Chemmedchem. 13: 2400-2407 -
The use of molecular descriptors in the development of co-amorphous formulations
Meng-Lund, Helena; Kasten, Georgia; Jensen, Katrina Tarp; Poso, Antti; Pantsar, Tatu; Rades, Thomas; Rantanen, Jukka; Grohganz, Holger. 2018. European journal of pharmaceutical sciences. 119: 31-38 -
Whole grain intake associated molecule 5-aminovaleric acid betaine decreases ß-oxidation of fatty acids in mouse cardiomyocytes
Kärkkäinen, Olli; Tuomainen, Tomi; Koistinen, Ville; Tuomainen, Marjo; Leppänen, Jukka; Laitinen, Tuomo; Lehtonen, Marko; Rysä, Jaana; Auriola, Seppo; Poso, Antti; Tavi, Pasi; Hanhineva, Kati. 2018. Scientific reports. 8: 13036 -
Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme
Meng-Lund Helena, Friis Natascha, van de Weert Marco, Rantanen Jukka, Poso Antti, Grohganz Holger, Jorgensen Lene. 2017. International journal of pharmaceutics. 523: 238-245 -
Design, Synthesis, and Biological Evaluation of 2,4-Dihydropyrano[2,3-c]pyrazole Derivatives as Autotaxin Inhibitors
Pantsar T, Singha P, Nevalainen TJ, Koshevoy I, Leppänen J, Poso A, Niskanen JMA, Pasonen-Seppänen S, Savinainen JR, Laitinen T, Laitinen JT. 2017. European journal of pharmaceutical sciences. 107: 97-111 -
Development of Pharmacophore Model for Indeno[1,2-b]indoles as Human Protein Kinase CK2 Inhibitors and Database Mining
Haidar Samer, Bouaziz Zouhair, Marminon Christelle, Laitinen Tuomo, Poso Antti, Le Borgne Marc, Jose Joachim. 2017. Pharmaceuticals. 10: 8 -
Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5
Välimäki Mika J, Tölli Maria A, Kinnunen Sini M, Aro Jani, Serpi Raisa, Pohjolainen Lotta, Talman Virpi, Poso Antti, Ruskoaho Heikki J. 2017. Journal of medicinal chemistry. 60: 7781-7798 -
Structural and Functional Characterization of Malate Synthase G from Opportunistic Pathogen Pseudomonas aeruginosa
McVey Alyssa C, Medarametla Prasanthi, Chee Xavier, Bartlett Sean, Poso Antti, Spring David R, Rahman Taufiq, Welch Martin. 2017. Biochemistry. 56: 5539-5549 -
Structural review of PPAR gamma in complex with ligands: Cartesian-and dihedral angle principal component analyses of X-ray crystallographic data
Kaupang Asmund, Laitinen Tuomo, Poso Antti, Hansen Trond Vidar. 2017. Proteins: structure function and bioinformatics. 85: 1684-1698 -
Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery
Christensen JR, Meng-Lund H, Grohganz H, Poso A, Laitinen T, Korhonen O, Jørgensen L, Pajander J. 2017. European journal of pharmaceutical sciences. 102: 188-195 -
Virtual Screening of Transmembrane Serine Protease Inhibitors
Poso Antti, Tervonen Topi, Klefström Juha. 2017. Bio-protocol. 7: 1-10 -
A MYC-aurora kinase A protein complex represents an actionable drug target in p53-altered liver cancer
Dauch Daniel, Rudalska Ramona, Cossa Giacomo, Nault Jean-Charles, Kang Tae-Won, Wuestefeld Torsten, Hohmeyer Anja, Imbeaud Sandrine, Yevsa Tetyana, Hoenicke Lisa, Pantsar Tatu, Bozko Przemyslaw, Malek Nisar P, Longerich Thomas, Laufer Stefan, Poso Antti, Zucman-Rossi Jessica, Eilers Martin, Zender Lars. 2016. Nature medicine. 22: 744-753 -
Common and Distinct Interactions of Chemical Inhibitors with Cytochrome P450 CYP1A2, CYP2A6 and CYP2B6 Enzymes
Raunio Hannu, Juvonen Risto O, Poso Antti, Lahtela-Kakkonen Maija, Rahnasto-Rilla Minna. 2016. Drug metabolism letters. 10: 56-64 -
Evaluation of Substituted 1,2,3-Dithiazoles as Inhibitors of the Feline Immunodeficiency Virus (FIV) Nucleocapsid Protein via a Proposed Zinc Ejection Mechanism
Asquith Christopher R, Konstantinova Lidia S, Laitinen Tuomo, Meli Marina L, Poso Antti, Rakitin Oleg A, Hofmann-Lehmann Regina, Hilton Stephen T. 2016. Chemmedchem. 11: 2119-2126 -
Structure-Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics
Kaczor Agnieszka A, Silva Andrea G, Loza Maria I, Kolb Peter, Castro Marián, Poso Antti. 2016. Chemmedchem. 11: 718-729 -
The Effects of Sequence Variation on Genome-wide NRF2 Binding - New Target Genes and Regulatory SNPs
Kuosmanen Suvi M, Viitala Sari, Laitinen Tuomo, Peräkylä Mikael, Pölönen Petri, Kansanen Emilia, Leinonen Hanna, Raju Suresh, Wienecke-Baldacchino Anke, Närvänen Ale, Poso Antti, Heinäniemi Merja, Heikkinen Sami, Levonen Anna-Liisa. 2016. Nucleic acids research. 44: 1760-1775 -
Virtual Screening of Small Drug-Like Compounds Stimulating the Enzymatic Activity of Kallikrein-Related Peptidase3 (KLK3)
Ylikangas Henna, Mattsson Johanna M, Stenman Ulf-Håkan, Koistinen Hannu, Poso Antti, Lahtela-Kakkonen Maija. 2016. Chemmedchem. 11: 2043-2049 -
Comparative molecular field analysis and molecular dynamics studies of alpha/beta hydrolase domain containing 6 (ABHD6) inhibitors
Kaczor Agnieszka A, Targowska-Duda Katarzyna M, Patel Jayendra Z, Laitinen Tuomo, Parkkari Teija, Adams Yahaya, Nevalainen Tapio J, Poso Antti. 2015. Journal of molecular modeling. 21:250: . -
Deregulated hepsin protease activity confers oncogenicity by concomitantly augmenting HGF/MET signalling and disrupting epithelial cohesion
Tervonen TA, Belit¨kin D, Pant SM, Englund JI, Marques E, Ala-Hongisto H, Nevalaita L, Sihto H, Heikkilä P, Leidenius M, Hewitson K, Ramachandra M, Moilanen A, Joensuu H, Kovanen PE, Poso A, Klefström J. 2015. Oncogene. 35 (2016): 1832-1846 -
Multi-Component Protein - Protein Docking Based Protocol with External Scoring for Modeling Dimers of G Protein-Coupled Receptors
Kaczor Agnieszka A, Guixà-González Ramon, Carrió Pau, Poso Antti, Dove Stefan, Pastor Manuel, Selent Jana. 2015. Molecular informatics. 34: 246-255 -
New, Non-quinone Fluorogeldanamycin Derivatives Strongly Inhibit Hsp90
Hermane Jekaterina, Bulyszko Ilona, Eichner Simone, Sasse Florenz, Collisi Wera, Poso Antti, Schax Emilia, Walter Johanna-Gabriela, Scheper Thomas, Kock Klaus, Herrmann Christian, Aliuos Pooyan, Reuter Günter, Zeilinger Carsten, Kirschning Andreas. 2015. Chembiochem. 16: 302-311 -
Potent and selective N-(4-sulfamoylphenyl)thiourea-based GPR55 agonists
Yrjölä Sari, Parkkari Teija, Navia-Paldanius Dina, Laitinen Tuomo, Kaczor Agnieszka A, Kokkola Tarja, Adusei-Mensah Frank, Savinainen Juha R, Laitinen Jarmo T, Poso Antti, Alexander Amy, Penman June, Stott Lisa, Anskat Marie, Irving Andrew J, Nevalainen Tapio J. 2015. European journal of medicinal chemistry. 107 (2016): 119-132 -
Prediction of human population responses to toxic compounds by a collaborative competition
Eduati Federica, Mangravite Lara M, Wang Tao, Tang Hao, Bare J Christopher, Huang Ruili, Norman Thea, Kellen Mike,. 2015. Nature biotechnology. 33: 933-943 -
Time-dependent inhibition of CYP2C19 by isoquinoline alkaloids: in vitro and in silico analysis
Salminen Kaisa A, Rahnasto-Rilla Minna, Vaananen Raija, Imming Peter, Meyer Achim, Horling Aline, Poso Antti, Laitinen Tuomo, Raunio Hannu, Lahtela-Kakkonen Maija. 2015. Drug metabolism and disposition. 43: 1891-1904 -
Virtual screening approach of sirtuin inhibitors results in two new scaffolds
Kokkonen Piia, Kokkola Tarja, Suuronen Tiina, Poso Antti, Jarho Elina, Lahtela-Kakkonen Maija. 2015. European journal of pharmaceutical sciences. 76: 27-32 -
Centmitor-1, a Novel Acridinyl-Acetohydrazide, Possesses Similar Molecular Interaction Field and Antimitotic Cellular Phenotype as Rigosertib, ON 01910.Na
Mäki-Jouppila Jenni H, Laine Leena J, Rehnberg Jonathan, Narvi Elli, Tiikkainen Pekka, Hukasova Elvira, Halonen Pasi, Lindqvist Arne, Kallio Lila, Poso Antti, Kallio Marko J. 2014. Molecular cancer therapeutics. 13: 1054-1066 -
Evaluation of the antiviral efficacy of bis[1,2]dithiolo[1,4]thiazines and bis[1,2]dithiolopyrrole derivatives against the nucelocapsid protein of the Feline Immunodeficiency Virus (FIV) as a model for HIV infection
Asquith Christopher R, Meli Marina L, Konstantinova Lidia S, Laitinen Tuomo, Peräkylä Mikael, Poso Antti, Rakitin Oleg A, Allenspach Karin, Hofmann-Lehmann Regina, Hilton Stephen T. 2014. Bioorganic and medicinal chemistry letters. 24: 2640-2644 -
Identification of structural features in chemicals associated with cancer drug response: a systematic data-driven analysis
Khan Suleiman A, Virtanen Seppo, Kallioniemi Olli P, Wennerberg Krister, Poso Antti, Kaski Samuel. 2014. Bioinformatics. 30: i497-i504 -
In Vitro Screening of Some Heterocyclic Compounds Against Human ABHD6 and ABHD12 Hydrolases
Kaczor Agnieszka A, Poso Antti, Pitucha Monika. 2014. Letters in drug design and discovery. 11: 944-952 -
Integrative and Personalized QSAR Analysis in Cancer by Kernelized Bayesian Matrix Factorization
Ammad-ud-din Muhammad, Georgii Elisabeth, Gönen Mehmet, Laitinen Tuomo, Kallioniemi Olli, Wennerberg Krister, Poso Antti, Kaski Samuel. 2014. Journal of chemical information and modeling. 54: 2347-2359 -
Investigation of novel ropinirole analogues: synthesis, pharmacological evaluation and computational analysis of dopamine D2 receptor functionalized congeners and homobivalent ligands
Jörg Manuela, Kaczor Agnieszka A, Mak Frankie S, Lee Kiew Ching K, Poso Antti, Miller Neil D, Scammells Peter J, Capuano Ben. 2014. Medchemcomm. 5: 891-898 -
Novel fused tetrathiocines as antivirals that target the nucleocapsid zinc finger containing protein of the Feline Immunodeficiency Virus (FIV) as a model of HIV infection
Asquith Christopher R, Meli Marina L, Konstantinova Lidia S, Laitinen Tuomo, Poso Antti, Rakitin Oleg A, Hofmann-Lehmann Regina, Allenspach Karin, Hilton Stephen T. 2014. Bioorganic and medicinal chemistry letters. 2015; 25: 1352-1355 -
Pharmacological and molecular studies on the interaction of varenicline with different nicotinic acetylcholine receptor subtypes. Potential mechanism underlying partial agonism at human alpha4ß2 and alpha3ß4 subtypes
Arias Hugo R, Feuerbach Dominik, Targowska-Duda Katarzyna, Kaczor Agnieszka A, Poso Antti, Jozwiak Krzysztof. 2014. Biochimica et biophysica acta: biomembranes. 2015; 1848: 731-741 -
Quantitative Insight into the Design of Compounds Recognized by the L-Type Amino Acid Transporter 1 (LAT1)
Ylikangas Henna, Malmioja Kalle, Peura Lauri, Gynther Mikko, Nwachukwu Emmanuel O, Leppänen Jukka, Laine Krista, Rautio Jarkko, Lahtela-Kakkonen Maija, Huttunen Kristiina M, Poso Antti. 2014. Chemmedchem. 9: 2699-2707 -
Quantitative insights for the design of substrate-based SIRT1 inhibitors
Kokkonen Piia, Mellini Paolo, Nyrhilä Olli, Rahnasto-Rilla Minna, Suuronen Tiina, Kiviranta Päivi, Huhtiniemi Tero, Poso Antti, Jarho Elina, Lahtela-Kakkonen Maija. 2014. European journal of pharmaceutical sciences. 59: 12-19 -
Robust hydrolysis of prostaglandin glycerol esters by human monoacylglycerol lipase (MAGL)
Savinainen Juha R, Kansanen Emilia, Pantsar Tatu, Navia-Paldanius Dina, Parkkari Teija, Lehtonen Marko, Laitinen Tuomo, Nevalainen Tapio, Poso Antti, Levonen Anna-Liisa, Laitinen Jarmo T. 2014. Molecular pharmacology. Epub ahead of print: - -
Synthesis, in vitro and in vivo evaluation of 1,3,5-triazines as cannabinoid CB2 receptor agonists
Yrjölä Sari, Sarparanta Mirkka, Airaksinen Anu J, Hytti Maria, Kauppinen Anu, Pasonen-Seppänen Sanna, Adinolfi Barbara, Nieri Paola, Manera Clementina, Keinänen Outi, Poso Antti, Nevalainen Tapio J, Parkkari Teija. 2014. European journal of pharmaceutical sciences. 2015; 67: 85-96 -
Synthesis, in vitro and in vivo studies, and molecular modeling of N-alkylated dextromethorphan derivatives as non-competitive inhibitors of alpha3beta4 nicotinic acetylcholine receptor
Jozwiak Krzysztof, Targowska-Duda Katarzyna M, Kaczor Agnieszka A, Kozak Joanna, Ligeza Agnieszka, Szacon Elzbieta, Wrobel Tomasz M, Budzynska Barbara, Biala Grazyna, Fornal Emilia, Poso Antti, Wainer Irving W, Matosiuk Dariusz. 2014. Bioorganic and medicinal chemistry. 22: 6846-6856 -
Uusia yhdisteitä maksasyöpään
Poso Antti, Laitinen Tuomo, Zender Lars, Kalesse Markus, Laufer Stefan. 2014. Dosis. 30: 205 -
1,3,4-Oxadiazol-2-ones as fatty-acid amide hydrolase and monoacylglycerol lipase inhibitors: Synthesis, in vitro evaluation and insight into potency and selectivity determinants by molecular modelling
Käsnänen Heikki, Minkkilä Anna, Taupila Susanna, Patel Jayendra Z, Parkkari Teija, Lahtela-Kakkonen Maija, Saario Susanna M, Nevalainen Tapio, Poso Antti. 2013. European journal of pharmaceutical sciences. 49: 423-433 -
Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors
Patel Jayendra Z, Parkkari Teija, Laitinen Tuomo, Kaczor Agnieszka A, Saario Susanna M, Savinainen Juha R, Navia-Paldanius Dina, Cipriano Mariateresa, Leppänen Jukka, Koshevoy Igor O, Poso Antti, Fowler Christopher J, Laitinen Jarmo T, Nevalainen Tapio. 2013. Journal of medicinal chemistry. 56: 8484-8496 -
Experimental and computational studies on the tautomerism of N-substituted 3-amino-5-oxo-4-phenyl-1H-pyrazolo-1-carboxamides with antibacterial activity
Kaczor Agnieszka A, Wróbel Tomasz, Karczmarzyk Zbigniew, Wysocki Waldemar, Mendyk Ewaryst, Poso Antti, Matosiuk Dariusz, Pitucha Monika. 2013. Journal of molecular structure. 1051: 188-196 -
Farmaseuttinen kemia - uudet haasteet Itä-Suomen yliopistossa
Nevalainen Tapio, Poso Antti, Rautio Jarkko. Teoksessa: Ahonen R, Laitinen K, Lapinjoki S, Mensalo P, Ranta V-P, Ylikangas H (toim).(toim.) , 2013. Muutosten vuosikymmen : Itä-Suomen yliopiston farmasian laitos 40 vuotta. s. 34-42. -
Identification of novel SIRT3 inhibitor scaffolds by virtual screening
Salo Heikki S, Laitinen Tuomo, Poso Antti, Jarho Elina, Lahtela-Kakkonen Maija. 2013. Bioorganic and medicinal chemistry letters. 23: 2990-2995 -
Mutation of Cys242 of human monoacylglycerol lipase disrupts balanced hydrolysis of 1- and 2-monoacylglycerols and selectively impairs inhibitor potency
Laitinen Tuomo, Navia-Paldanius Dina, Rytilahti Roosa, Marjamaa Joona J, Karizkova Julie, Parkkari Teija, Pantsar Tatu, Poso Antti, Laitinen Jarmo T, Savinainen Juha R. 2013. Molecular pharmacology. 2014:85: 510-519 -
Piperazine and piperidine triazole ureas as ultrapotent and highly selective inhibitors of monoacylglycerol lipase
Aaltonen Niina, Savinainen Juha R, Ribas Casandra R, Rönkkö Jani, Kuusisto Anne, Korhonen Jani, Navia-Paldanius Dina, Häyrinen Jukka, Takabe Piia, Käsnänen Heikki, Pantsar Tatu, Laitinen Tuomo, Lehtonen Marko, Pasonen-Seppänen Sanna, Poso Antti, Nevalainen Tapio, Laitinen Jarmo T. 2013. Chemistry and biology. 20: 379-390 -
Structural studies, homology modeling and molecular docking of novel noncompetitive antagonists of GluK1/GluK2 receptors
Kaczor Agnieszka A, Karczmarzyk Zbigniew, Fruziński Andrzej, Pihlaja Kalevi, Sinkkonen Jari, Wiinamäki Kirsti, Kronbach Christiane, Unverferth Klaus, Poso Antti, Matosiuk Dariusz. 2013. Bioorganic and medicinal chemistry. 2014:22: 787-795 -
Structure-based molecular modeling approaches to GPCR oligomerization
Kaczor Agnieszka A, Selent Jana, Poso Antti. Teoksessa: P. Michael Conn(toim.) , 2013. Receptor-Receptor Interactions. s. 91-104. Academic Press -
Synthesis and biological evaluation of arylthiourea derivatives with antitubercular activity
Luo Rusong, Laitinen Tuomo, Teng Liyan, Nevalainen Tapio, Lahtela-Kakkonen Maija, Zheng Baofu, Wang Honghai, Poso Antti, Zhang Xuelian. 2013. Letters in drug design and discovery. 10: 640-650 -
Comprehensive data-driven analysis of the impact of chemoinformatic structure on the genome-wide biological response profiles of cancer cells to 1159 drugs
Khan Suleiman A, Faisal Ali, Mpindi John P, Parkkinen Juuso A, Kalliokoski Tuomo, Poso Antti, Kallioniemi Olli P, Wennerberg Krister, Kaski Samuel. 2012. Bmc bioinformatics. 13: 112 -
Discovery of novel cannabinoid receptor ligands by a virtual screening approach: Further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists
Yrjölä Sari, Kalliokoski Tuomo, Laitinen Tuomo, Poso Antti, Parkkari Teija, Nevalainen Tapio. 2012. European journal of pharmaceutical sciences. 2013:48: 9-20 -
Discovery of salermide-related sirtuin inhibitors: binding mode studies and antiproliferative effects in cancer cells including cancer stem cells
Rotili Dante, Tarantino Domenico, Nebbioso Angela, Paolini Chantal, Huidobro Covadonga, Lara Ester, Mellini Paolo, Lenoci Alessia, Pezzi Riccardo, Giorgia Botta, Lahtela-Kakkonen Maija, Poso Antti, Steinkuhler Christian, Gallinari Paola, De Maria Ruggero, Fraga Mario F, Esteller Manel, Altucci Lucia, Mai Antonello. 2012. Journal of medicinal chemistry. 55: 10937-10947 -
From Cyclic Peptides to Drug-Like Compounds Stimulating Kallikrein-Related Peptidase 3 (KLK3)
Ylikangas Henna, Mattsson Johanna M, Koistinen Hannu, Poso Antti, Lahtela-Kakkonen Maija. 2012. Dosis -
Molecular dynamics simulations for human CAR inverse agonists
Jyrkkärinne Johanna, Küblbeck Jenni, Pulkkinen Juha, Honkakoski Paavo, Laatikainen Reino, Poso Antti, Laitinen Tuomo. 2012. Journal of chemical information and modeling. 52: 457-464 -
Peptides and Pseudopeptides as SIRT6 Inhibitors
Piia Kokkonen, Minna Rahnasto-Rilla, Päivi Kiviranta, Tero Huhtiniemi, Tuomo Laitinen, Antti Poso, Elina Jarho, Maija Lahtela-Kakkonen. 2012. -
Peptides and pseudopeptides as SIRT6 deacetylation inhibitors
Kokkonen Piia, Rahnasto-Rilla Minna, Kiviranta Päivi H, Huhtiniemi Tero, Laitinen Tuomo, Poso Antti, Jarho Elina, Lahtela-Kakkonen Maija. 2012. Acs medicinal chemistry letters. 3: 969-974 -
Structure-activity relationship study of compounds binding to large amino acid transporter 1 (LAT1) based on pharmacophore modeling and in situ rat brain perfusion
Ylikangas Henna, Peura Lauri, Malmioja Kalle, Leppänen Jukka, Laine Krista, Poso Antti, Lahtela-Kakkonen Maija, Rautio Jarkko. 2012. European journal of pharmaceutical sciences. 2013:48: 523-531 -
Constitutive activity and ligand-dependent activation of the nuclear reseptor CAR - insights from molecular dynamics simulations
Windshügel Björn, Poso Antti. 2011. Journal of molecular recognition. 24: 875-882 -
Identification of novel CYP2A6 inhibitors by virtual screening
Rahnasto Minna K, Raunio Hannu A, Wittekindt Carsten, Salminen Kaisa A, Leppänen Jukka, Juvonen Risto O, Poso Antti, Lahtela-Kakkonen Maija K. 2011. Bioorganic and medicinal chemistry. 19: 7186-7193 -
New in vitro tools to study human constitutive androstane receptor (CAR) biology: discovery and comparison of human CAR inverse agonists
Küblbeck Jenni, Jyrkkärinne Johanna, Molnár Ferdinand, Kuningas Tiina, Patel Jayendra, Windshügel Björn, Nevalainen Tapio, Laitinen Tuomo, Sippl Wolfgang, Poso Antti, Honkakoski Paavo. 2011. Molecular pharmaceutics. 8: 2424-2433 -
Structure-based design of pseudopeptidic inhibitors for SIRT1 and SIRT2
Huhtiniemi Tero, Salo Heikki S, Suuronen Tiina, Poso Antti, Salminen Antero, Leppänen Jukka, Jarho Elina, Lahtela-Kakkonen Maija. 2011. Journal of medicinal chemistry. 54: 6456-6468 -
Studying the catechol binding cavity in comparative models of human dopamine D2 receptor
Sakhteman Amirhossein, Lahtela-Kakkonen Maija, Poso Antti. 2011. Journal of molecular graphics and modelling. 29: 685-692 -
The discovery of compounds that stimulate the activity of kallikrein-related peptidase 3 (KLK3)
Härkönen Henna H, Mattsson Johanna M, Määttä Juha AE, Stenman Ulf-Håkan, Koistinen Hannu, Matero Sanni, Windshügel Björn, Poso Antti, Lahtela-Kakkonen Maija. 2011. Chemmedchem. 6: 2170-2178 -
3-heterocycle-phenyl N-alkylcarbamates as FAAH inhibitors: desing, synthesis and 3D-QSAR studies
Käsnänen H, Myllymäki MJ, Minkkilä A, Kataja AO, Saario SM, Nevalainen T, Koskinen AMP & Poso A. 2010. Chemmedchem. 5: 213 - 231 -
ChemInform Abstract: The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening
Kalliokoski T, Salo HS, Lahtela-Kakkonen M & Poso A. 2010. CHEMINFORM. 13: DOI: 10.1002/chin.201013212 -
Estimation of granule size distribution for batch fluidized bed granulation process using acoustic emission and N-way PLS
Matero S, Poutiainen S, Leskinen J, Järvinen K, Ketolainen J, Poso A & Reinikainen S-P. 2010. Journal of chemometrics. 24: 464-471 -
Increasing the throughput of shape-based virtual screening with GPU processing and single conformation database
Kalliokoski T, Ronkko TP, Poso A. 2010. Molecular informatics. 29: 293 - 296 -
N(epsilon)-modified lysine containing inhibitors for SIRT1 and SIRT2
Huhtiniemi T, Suuronen T, Lahtela-Kakkonen M, Bruijn T, Jääskeläinen S, Poso A, Salminen A, Leppänen J & Jarho E. 2010. Bioorganic and medicinal chemistry. 18: 5616-5625 -
Chiral 3-(4,5-dihydrooxazol-2-yl)phenyl alkylcarbamates as novel FAAH inhibitors: Insight into FAAH enantioselectivity by molecular docking and interaction fields
Myllymäki MJ, Käsnänen H, Kataja AO, Lahtela-Kakkonen M, Saario SM, Poso A, Koskinen AMP. 2009. European journal of medicinal chemistry. 44: 4179-4191 -
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological simularity of small molecules in cell-based screens
Tiikkainen P, Poso A, Kallioniemi O. 2009. Journal of computer-aided molecular design. 23: 227-239 -
Critical comparison of virtual screening methods against the MUV data set
Tiikkainen P, Markt P, Wolber G, Kirchmair J, Distinto S, Poso A, Kallioniemi O. 2009. Journal of chemical information and modeling. 49: 2168-2178 -
Monitoring the wetting phase of fluidized bed granulation process using multi-way methods: The separation of successful from unsuccessful batches
Matero S, Poutiainen S, Leskinen J, Reinikainen S-P, Ketolainen J, Järvinen K, Poso A. 2009. Chemometrics and intelligent laboratory systems. 96: 88-93 -
N(epsilon)-Thioacetyl-lysine-containing tri-, tetra-, and pentapeptides as SIRT1 and SIRT2 inhibitors
Kiviranta PH, Suuronen T, Wallén EAA, Leppänen J, Tervonen J, Kyrylenko S, Salminen A, Poso A, Jarho EM. 2009. Journal of medicinal chemistry. 52: 2153-2156 -
Screening of various hormone-sensitive lipase inhibitors as endocannabinoid-hydrolyzing enzyme inhibitors
Minkkilä A, Savinainen JR, Käsnänen H, Xhaard H, Nevalainen T, Laitinen JT, Poso A, Leppänen J, Saario SM. 2009. Chemmedchem. 4: 1253-1259 -
The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening
Kalliokoski T, Salo HS, Lahtela-Kakkonen M, Poso A. 2009. Journal of chemical information and modeling. 49: 2742-2748 -
The feasibility of using acoustic emissions for monitoring of fluidized bed granulation
Matero S, Poutiainen S, Leskinen J, Järvinen K, Ketolainen J, Reinikainen S-P, Hakulinen M, Lappalainen R, Poso A. 2009. Chemometrics and intelligent laboratory systems. 97: 75-81 -
Uncertainty in dissolution test of drug release
Paakkunainen M, Matero S, Ketolainen J, Lahtela-Kakkonen M, Poso A, Reinikainen S-P. 2009. Chemometrics and intelligent laboratory systems. 97: 82-90 -
Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone
Kiviranta PH, Salo HS, Leppänen J, Rinne VM, Kyrylenko S, Kuusisto E, Suuronen T, Salminen A, Poso A, Lahtela-Kakkonen M, Wallén EAA. 2008. Bioorganic and medicinal chemistry. 16: 8054-8062 -
Determination of batch-to-batch variation for fluidized bed granulation
Matero S, Poutiainen S, Leskinen J, Hakulinen M, Lahtela-Kakkonen M, Ketolainen J, Lappalainen R, Järvinen K & Poso A. 2008. European journal of pharmaceutical sciences -
Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase
Minkkilä A, Saario SM, Käsnänen H, Leppänen J, Poso A, Nevalainen T. 2008. Journal of medicinal chemistry. 51: 7057-7060 -
Discovery of substituted sulfonamides and thiazolidin-4-one derivatives as agonists of human constitutive androstane receptor
Küblbeck J, Jyrkkärinne J, Poso A, Turpeinen M, Sippl W, Honkakoski P, Windshügel B. 2008. Biochemical pharmacology. 76: 1288-1297 -
Estimation of drug release profiles of a heterogeneous set of drugs from a hydrophobic matrix tablet using molecular descriptors
Matero S, Reinikainen S-P, Lahtela-Kakkonen M, Korhonen O, Ketolainen J, Poso A. 2008. Journal of chemometrics. 22: 653-660 -
FieldChopper, a new tool for automatic model generation and virtual screening based on molecular fields
Kalliokoski T, Rönkkö T, Poso A. 2008. Journal of chemical information and modeling. 48: 1131-1137 -
Identification of inhibitors of the nicotine metabolising CYP2A6 enzyme-an in silico approach
Rahnasto M, Wittekindt C, Juvonen RO, Turpeinen M, Petsalo A, Pelkonen O, Poso A, Stahl G, Höltje H-D, Raunio H. 2008. Pharmacogenomics journal. 8: 328-338 -
Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship
Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P. 2008. Journal of medicinal chemistry. 51: 7181-7192 -
Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 inhibitors
Huhtiniemi T, Suuronen T, Rinne VM, Wittekindt C, Lahtela-Kakkonen M, Jarho E, Wallén EAA, Salminen A, Poso A, Leppänen J. 2008. Journal of medicinal chemistry. 51: 4377-4380 -
Targeting the cannabinoid CB2 receptor: modelling and structural determinants of CB2 selective ligands
Poso A, Huffman JW. 2008. British journal of pharmacology. 153: 335-346 -
Ultrasound transmission technique as a potential tool for physical evaluation of monolithic matrix tablets
Hakulinen MA, Pajander J, Leskinen J, Ketolainen J, van Veen B, Niinimäki K, Pirskanen K, Poso A, Lappalainen R. 2008. AAPS PharmSciTech. 9: 267-273 -
Comparison of homology models and X-ray structures of the nuclear receptor CAR: Assessing the structural basis of constitutive activity
Windshügel B, Jyrkkärinne J, Vanamo J, Poso A, Honkakoski P, Sippl W. 2007. Journal of molecular graphics and modelling. 25: 644-657 -
N-(3-(4-hydroxyphenyl)-propenoyl)-amino acid tryptamides as SIRT2 inhibitors
Kiviranta PH, Leppänen J, Rinne VM, Suuronen T, Kyrylenko O, Kyrylenko S, Kuusisto E, Tervo AJ, Järvinen T, Salminen A, Poso A, Wallén EAA. 2007. Bioorganic and medicinal chemistry letters. 17: 2448-2451 -
New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis
Korhonen LE, Turpeinen M, Rahnasto M, Wittekindt C, Poso A, Pelkonen O, Raunio H, Juvonen RO. 2007. British journal of pharmacology. 150: 932-942 -
Novel N- Heterocyclic phenyl carbamates as novel FAAH-inhibitors
Mikko Myllymäki, Joel A Castillo-Melendez, Ari Koskinen, Anna Minkkilä, Susanna Saario, Tapio Nevalainen, Tomi Järvinen, Antti Poso, Outi Salo-Ahen. 2007. -
Predicting the drug concentration in starch acetate matrix tablets from ATR-FTIR spectra using multi-way methods
Matero S, Pajander J, Soikkeli A-M, Reinikainen S-P, Lahtela-Kakkonen M, Korhonen O, Ketolainen J, Poso A. 2007. Analytica chimica acta. 595: 190-197 -
3D-QSAR studies on cannabinoid CB1 receptor agonists: G-protein activation as biological data
Salo OMH, Savinainen JR, Parkkari T, Nevalainen T, Lahtela-Kakkonen M, Gynther J, Laitinen JT, Järvinen T, Poso A. 2006. Journal of medicinal chemistry. 49: 554-566 -
BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization
Rönkkö T, Tervo AJ, Parkkinen J, Poso A. 2006. Journal of computer-aided molecular design. 20: 227-236 -
Chemical space of orally active compounds
Matero S, Lahtela-Kakkonen M, Korhonen O, Ketolainen J, Lappalainen R, Poso A. 2006. Chemometrics and intelligent laboratory systems. 84: 134-141 -
Comparative and pharmacophore model for deacetylase SIRT1
Huhtiniemi T, Wittekindt C, Laitinen T, Leppänen J, Salminen A, Poso A, Lahtela-Kakkonen M. 2006. Journal of computer-aided molecular design. 20: 589-599 -
Discovering inhibitors of human sirtuin type 2: novel structural scaffolds
Tervo AJ, Suuronen T, Kyrylenko S, Kuusisto E, Kiviranta PH, Salminen A, Leppänen J, Poso A. 2006. Journal of medicinal chemistry. 49: 7239-7241 -
Fatty acid amide hydrolase inhibitors from virtual screening of the endocannabinoid system
Saario SM, Poso A, Juvonen RO, Järvinen T, Salo-Ahen OMH. 2006. Journal of medicinal chemistry. 49: 4650-4656 -
Ligand recognition by drug-activated nuclear receptors PXR and CAR: structural, site-directed mutagenesis and molecular modeling studies
Poso A, Honkakoski P. 2006. Mini-reviews in medicinal chemistry. 6: 937-943 -
N,N'-bisbenzylidenebenzene-1,4-diamines and N,N'-bisbenzylidenenaphthalene-1,4-diamines as sirtuin type 2 (SIRT2) inhibitors
Kiviranta PH, Leppänen J, Kyrylenko S, Salo HS, Lahtela-Kakkonen M, Tervo AJ, Wittekindt C, Suuronen T, Kuusisto E, Järvinen T, Salminen A, Poso A, Wallén EAA. 2006. Journal of medicinal chemistry. 49: 7907-7911 -
Synthesis and CB1receptor activities of dimethylheptyl derivatives of 2-arachidonoyl glycerol (2-AG) and 2-arachidonyl glyceryl ether (2-AGE)
Parkkari T, Salo OMH, Huttunen KM, Savinainen JR, Laitinen JT, Poso A, Nevalainen T, Järvinen T. 2006. Bioorganic and medicinal chemistry. 14: 2850-2858 -
Synthesis and SAR studies of 2-oxoquinoline derivatives as CB2 receptor inverse agonists
Raitio KH, Savinainen JR, Vepsäläinen J, Laitinen JT, Poso A, Järvinen T, Nevalainen T. 2006. Journal of medicinal chemistry. 49: 2022-2027 -
Amino acids important for ligand specificity of the human constitutive androstane receptor
Jyrkkärinne J, Windshügel B, Mäkinen J, Ylisirniö M, Peräkylä M, Poso A, Sippl W, Honkakoski P. 2005. Journal of biological chemistry. 280: 5960-5971 -
BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. 1. alignment and virtual screening applications
Tervo AJ, Rönkkö T, Nyrönen TH, Poso A. 2005. Journal of medicinal chemistry. 48: 4076-4086 -
Characterization of the sulfhydryl-sensitive site in the enzyme responsible for hydrolysis of 2-arachidonoyl-glycerol in rat cerebellar membranes
Saario SM, Salo OMH, Nevalainen T, Poso A, Laitinen JT, Järvinen T, Niemi R. 2005. Chemistry and biology. 12: 649-656 -
Dicarboxylic acid azacycle L-prolyl-pyrrolidine amides as prolyl oligopeptidase inhibitors and three-dimensional quantitative structure-activity relationship of the enzyme-inhibitor interactions
Jarho EM, Wallén EAA, Christiaans JAM, Forsberg MM, Venäläinen JI, Männistö PT, Gynther J, Poso A. 2005. Journal of medicinal chemistry. 48: 4772-4782 -
Identification of WIN55212-3 as a competitive neutral antagonist of the human cannabinoid CB2 receptor
Savinainen JR, Kokkola T, Salo OMH, Poso A, Järvinen T, Laitinen JT. 2005. British journal of pharmacology. 145: 636-645 -
Partial least square projections to latent structures analysis (PLS) in evaluating and predicting drug release from starch acetate matrix tablets
Korhonen O, Matero S, Poso A, Ketolainen J. 2005. Journal of pharmaceutical sciences. 94: 2716-2730 -
Prediction of contact angle for pharmaceutical solids from their molecular structure
Suihko E, Forbes RT, Korhonen O, Ketolainen J, Paronen P, Gynther J, Poso A. 2005. Journal of pharmaceutical sciences. 94: 745-758 -
Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors
Korhonen LE, Rahnasto M, Mähönen N J, Wittekindt C, Poso A, Juvonen RO, Raunio H. 2005. Journal of medicinal chemistry. 48: 3808-3815 -
Quantitative structure - activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
Rahnasto M, Raunio H, Poso A, Wittekindt C, Juvonen RO. 2005. Journal of medicinal chemistry. 48: 440-449 -
Synthesis and characterization of the novel fluorescent prolyl oligopeptidase inhibitor 4-fluoresceinthiocarbamoyl-6-aminocaproyl-L-prolyl-2(S)-(hydroxyacetyl)pyrrolidine
Venäläinen JI, Wallén EAA, Poso A, García-Horsman JA, Männistö PT. 2005. Journal of medicinal chemistry. 48: 7093-7095 -
Targeting the cannabinoid CB2 receptor: Mutations, modeling and development of CB2 selective ligands
Raitio KH, Salo OMH, Nevalainen T, Poso A, Järvinen T. 2005. Current medicinal chemistry. 12: 1217-1237 -
The effect of powder blend and tablet structure on drug release mechanisms of hydrophobic starch acetate matrix tablets
van Veen B , Pajander J, Zuurman K, Lappalainen R, Poso A, Frijlink HW, Ketolainen J. 2005. European journal of pharmaceutics and biopharmaceutics. 61: 149-157 -
The functional role of cysteines adjacent to the NRY motif of the human MT1 melatonin receptor
Kokkola T, Salo OMH, Poso A, Laitinen JT. 2005. Journal of pineal research. 39: 1-11 -
Virtual screening of novel CB2 ligands using a comparative model of the human cannabinoid CB2 receptor
Salo OMH, Raitio KH, Savinainen JR, Nevalainen T, Lahtela-Kakkonen M, Laitinen JT, Järvinen T, Poso A. 2005. Journal of medicinal chemistry. 48: 7166-7171 -
An in silico approach to discovering novel inhibitors of human sirtuin type 2
Tervo AJ, Kyrylenko S, Niskanen P, Salminen A, Leppänen J, Nyrönen TH, Järvinen T, Poso A. 2004. Journal of medicinal chemistry. 47: 6292-6298 -
Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignment
Tervo AJ, Nyrönen TH, Rönkkö T, Poso A. 2004. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (WASHINGTON). 44: 807-816 -
Development of a 3D model for the human cannabinoid CB1 receptor
Salo OMH, Lahtela-Kakkonen M, Gynther J, Järvinen T, Poso A. 2004. Journal of medicinal chemistry. 47: 3048-3057 -
Drug release from starch-acetate microparticles and films with and without incorporated alfa-amylase
Tuovinen L, Peltonen S, Liikola M, Hotakainen M, Lahtela-Kakkonen M, Poso A, Järvinen K. 2004. Biomaterials. 25: 4355-4362 -
Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity
Windshügel B, Jyrkkärinne J, Poso A, Honkakoski P, Sippl W. 2004. Journal of molecular modeling. : -
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
Tervo AJ, Nyrönen TH, Rönkkö T, Poso A. 2003. Journal of computer-aided molecular design. 17: 797-810 -
Molecular determinants of steroid inhibition for the mouse constitutive androstane receptor
Jyrkkärinne J, Mäkinen J, Gynther J, Savolainen H, Poso A, Honkakoski P. 2003. Journal of medicinal chemistry. 46: 4687-4695 -
More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde
Rahnasto M, Raunio H, Poso A, Juvonen RO. 2003. Xenobiotica. 33: 529-539 -
Predictive value of comparative molecular field analysis modelling of naphthalene inhibition of human CYP2A6 and mouse CYP2A5 enzymes
Asikainen A, Tarhanen J, Poso A, Pasanen M, Alhava E, Juvonen RO. 2003. Toxicology in vitro. 17: 449-455 -
Aggregation and solvation of steroid molecules in different solvents
Päivärinta JT, Poso AT, Hotokka M, Muttonen E. 2002. Crystal growth and design. 2: 121-126 -
Substrate-dependent, non-hyperbolic kinetics of pig brain prolyl oligopeptidase and its tight binding inhibition by JTP-4819
Venäläinen JI, Juvonen RO, Forsberg MM, Garcia-Horsman A, Poso A, Wallen EAA, Gynther J, Männistö PT. 2002. Biochemical pharmacology. 64: 463-471 -
A comparative molecular field analysis of cytochrome P450 2A5 and 2A6 inhibitors
Poso A, Gynther J, Juvonen R. 2001. Journal of computer-aided molecular design. 15: 195-202 -
Predicting plasticization efficiency from three-dimensional molecular structure of a polymer plasticizer
Tarvainen M, Sutinen R, Somppi M, Paronen P, Poso A. 2001. Pharmaceutical research. 18: 1760-1766 -
A proton relay process as the mechanism of activation of the histamine H3-receptor determined by 1H NMR and ab initio quantum mechanical calculations
Kovalainen JT, Christiaans JAM, Ropponen R, Poso A, Peräkylä M, Vepsäläinen J, Laatikainen R, Gynther J. 2000. Journal of the American Chemical Society. 122: 6989-6996 -
Calculated and measured vibrational frequencies in an alkanoic acid-alkylamine complex
Päivärinta J, Karlsson S, Hotokka M, Poso A. 2000. Chemical physics letters. 327: 420-424 -
Deformation behaviors of tolbutamide, hydroxypropyl-beta-cyclodextrin, and their dispersions
Suihko E, Poso A, Korhonen O, Gynther J, Ketolainen J, Paronen P. 2000. Pharmaceutical research. 17: 942-948 -
Pronounced differences in inhibition potency of lactone and non-lactone compounds for mouse and human coumarin 7-hydroxylases (CYP2A5 and CYP2A6)
Juvonen RO, Gynther J, Pasanen M, Alhava E, Poso A. 2000. Xenobiotica. 30: 81-92 -
1H NMR study on putative intramolecular hydrogen bonding for histamine H3-receptor agonists
Kovalainen JT, Christiaans JAM, Poso A, Vepsäläinen J, Laatikainen R, Gynther J. 1999. Tetrahedron letters. 40: 2425-2428 -
Computational elasticity of anhydrous betalactose
Päivärinta J, Poso A, Gynther J, Suihko E, Ketolainen J. Teoksessa: (toim.) , 1997. 16th Pharmaceutical Technology Conference and Exhibition. Vol. 2.. s. 509-522. -
Dehydration of theophylline monohydrate - a two step process
Suihko E, Ketolainen J, Poso A, Ahlgren M, Gynther J, Paronen P. 1997. International journal of pharmaceutics. 158: 47-55 -
A rhodopsin-based model for melatonin recognition at its G protein-coupled receptor
Navajas C, Kokkola T, Poso A, Honka N, Gynther J, Laitinen JT. 1996. European journal of pharmacology. 304: 173-183 -
CoMFA of flavonoids with antimutagenic activity against 2-amino-3-methylimidazo[4,5-f]quinoline (IQ). [Online]
Navajas C, Poso A, Gynther J. 1996. ELECTRONIC JOURNAL OF THEORETICAL CHEMISTRY (EJTC). 1: 1-8 [10.1.1997] -
Comparative molecular field analysis (CoMFA) ja sen soveltaminen eräiden biologisesti aktiivisten yhdisteiden tutkimiseen
Poso A. 1996. Dosis. 12: 97-101 -
Comparative molecular field analysis (CoMFA) of MX compounds using different semi-empirical methods: LUMO field and its correlation with mutagenic activity
Navajas C, Poso A, Tuppurainen K, Gynther J. 1996. Quantitative structure-activity relationships. 15: 189-193 -
Partial least squares (pls) analysis in prediction of contact angles for pharmaceutical materials
Suihko E, Poso A, Ketolainen J, Gynther J, Paronen P. Teoksessa: (toim.) , 1996. Proceedings of the 15th Pharmaceutical Technology Conference. Vol. 2a.. s. 259-264. -
An empirical and theoretical study on mechanisms of mutagenic activity of hydrazine compounds
Poso A, von Wright A, Gynther J. 1995. Mutation research. 332: 63-71 -
Changes in solid-state structure of cyclophosphamide monohydrate induced by mechanical treatment and storage
Ketolainen J, Poso A, Viitasaari V, Gynther J, Pirttimäki J, Laine E, Paronen P. 1995. Pharmaceutical research. 12: 299-304 -
Characterization of physical properties of theophylline and its polymorphs
Ketolainen J, Suihko E, Poso A, Ahlgren M, Gynther J, Paronen P. Teoksessa: (toim.) , 1995. Proceedings of the 14th Pharmaceutical Technology Conference. Vol. 3. s. 109-115. -
Comparative molecular field analysis of compounds with CYP2A5 binding affinity
Poso A, Juvonen R, Gynther J. 1995. Quantitative structure-activity relationships. 14: 507-511 -
Competitive inhibition of coumarin 7-hydroxylation by pilocarpine and its interaction with mouse CYP 2A5 and human CYP 2A6
Kinonen T, Pasanen M, Gynther J, Poso A, Järvinen T, Alhava E, Juvonen RO. 1995. British journal of pharmacology. 116: 2625-2630 -
Modeling of Some Bioactive Compounds Utilizing CoMFA with Different Field Types
Poso A. 1995. Kuopion yliopiston julkaisuja A. Farmaseuttiset tieteet