Binding Affinity via Docking: Fact and Fiction von Pantsar, Tatu, Poso, Antti

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DeepCDA: deep cross-domain compound–protein affinity prediction through LSTM and convolutional neural networks von Abbasi, Karim, Razzaghi, Parvin, Poso, Antti, Amanlou, Massoud, Ghasemi, Jahan B, Masoudi-Nejad, Ali

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Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling von Pantsar, Tatu, Rissanen, Sami, Dauch, Daniel, Laitinen, Tuomo, Vattulainen, Ilpo, Poso, Antti

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SARS‐CoV‐2–host proteome interactions for antiviral drug discovery von 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

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Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries von Sivula, Toni, Yetukuri, Laxman, Kalliokoski, Tuomo, Käsnänen, Heikki, Poso, Antti, Pöhner, Ina

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The Future of Medicinal Chemistry, PROTAC, and Undruggable Drug Targets von Poso, Antti

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Inhibitor induced conformational changes in SARS-COV-2 papain-like protease von Ferreira, Glaucio Monteiro, Pillaiyar, Thanigaimalai, Hirata, Mario Hiroyuki, Poso, Antti, Kronenberger, Thales

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Transcription and Translation Inhibitors in Cancer Treatment von Laham-Karam, Nihay, Pinto, Gaspar P, Poso, Antti, Kokkonen, Piia

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Integrative and Personalized QSAR Analysis in Cancer by Kernelized Bayesian Matrix Factorization von Ammad-ud-din, Muhammad, Georgii, Elisabeth, Gönen, Mehmet, Laitinen, Tuomo, Kallioniemi, Olli, Wennerberg, Krister, Poso, Antti, Kaski, Samuel

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The use of molecular descriptors in the development of co-amorphous formulations von Meng-Lund, Helena, Kasten, Georgia, Jensen, Katrine Tarp, Poso, Antti, Pantsar, Tatu, Rades, Thomas, Rantanen, Jukka, Grohganz, Holger

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Comparative Modelling of Organic Anion Transporting Polypeptides: Structural Insights and Comparison of Binding Modes von Tonduru, Arun Kumar, Adla, Santosh Kumar, Huttunen, Kristiina M, Kronenberger, Thales, Poso, Antti

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Synthesis and comparison of substituted 1,2,3-dithiazole and 1,2,3-thiaselenazole as inhibitors of the feline immunodeficiency virus (FIV) nucleocapsid protein as a model for HIV i... von Asquith, Christopher R.M., Meili, Theres, Laitinen, Tuomo, Baranovsky, Ilia V., Konstantinova, Lidia S., Poso, Antti, Rakitin, Oleg A., Hofmann-Lehmann, Regina

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Neurosteroids: Structure-Uptake Relationships and Computational Modeling of Organic Anion Transporting Polypeptides (OATP)1A2 von Adla, Santosh Kumar, Tonduru, Arun Kumar, Kronenberger, Thales, Kudova, Eva, Poso, Antti, Huttunen, Kristiina M

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In Vitro and in Silico Evaluation of Bikaverin as a Potent Inhibitor of Human Protein Kinase CK2 von Haidar, Samer, Aichele, Dagmar, Birus, Robin, Hielscher, Janine, Laitinen, Tuomo, Poso, Antti, Jose, Joachim

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The molecular interaction pattern of lenvatinib enables inhibition of wild-type or kinase-mutated FGFR2-driven cholangiocarcinoma von 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

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The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations von Shevchenko, Ekaterina, Poso, Antti, Pantsar, Tatu

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Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes von 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.

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1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors von 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

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The Effects of Sequence Variation on Genome-wide NRF2 Binding--New Target Genes and Regulatory SNPs von 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

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Discovery of Salermide-Related Sirtuin Inhibitors: Binding Mode Studies and Antiproliferative Effects in Cancer Cells Including Cancer Stem Cells von Rotili, Dante, Tarantino, Domenico, Nebbioso, Angela, Paolini, Chantal, Huidobro, Covadonga, Lara, Ester, Mellini, Paolo, Lenoci, Alessia, Pezzi, Riccardo, Botta, Giorgia, Lahtela-Kakkonen, Maija, Poso, Antti, Steinkühler, Christian, Gallinari, Paola, De Maria, Ruggero, Fraga, Mario, Esteller, Manel, Altucci, Lucia, Mai, Antonello

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