SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines von He, Tong, Heidemeyer, Marten, Ban, Fuqiang, Cherkasov, Artem, Ester, Martin

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Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds von Ton, Anh‐Tien, Gentile, Francesco, Hsing, Michael, Ban, Fuqiang, Cherkasov, Artem

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Therapeutic Inhibition of Myc in Cancer. Structural Bases and Computer-Aided Drug Discovery Approaches von Carabet, Lavinia A, Rennie, Paul S, Cherkasov, Artem

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QSAR without borders von Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander

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The value of antimicrobial peptides in the age of resistance von Magana, Maria, Pushpanathan, Muthuirulan, Santos, Ana L, Leanse, Leon, Fernandez, Michael, Ioannidis, Anastasios, Giulianotti, Marc A, Apidianakis, Yiorgos, Bradfute, Steven, Ferguson, Andrew L, Cherkasov, Artem, Seleem, Mohamed N, Pinilla, Clemencia, de la Fuente-Nunez, Cesar, Lazaridis, Themis, Dai, Tianhong, Houghten, Richard A, Hancock, Robert E W, Tegos, George P

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Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site von Lee, Jaeyong, Worrall, Liam J., Vuckovic, Marija, Rosell, Federico I., Gentile, Francesco, Ton, Anh-Tien, Caveney, Nathanael A., Ban, Fuqiang, Cherkasov, Artem, Paetzel, Mark, Strynadka, Natalie C. J.

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The transformational role of GPU computing and deep learning in drug discovery von Pandey, Mohit, Fernandez, Michael, Gentile, Francesco, Isayev, Olexandr, Tropsha, Alexander, Stern, Abraham C., Cherkasov, Artem

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Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery von Gentile, Francesco, Agrawal, Vibudh, Hsing, Michael, Ton, Anh-Tien, Ban, Fuqiang, Norinder, Ulf, Gleave, Martin E, Cherkasov, Artem

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X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation von Lee, Jaeyong, Kenward, Calem, Worrall, Liam J., Vuckovic, Marija, Gentile, Francesco, Ton, Anh-Tien, Ng, Myles, Cherkasov, Artem, Strynadka, Natalie C. J., Paetzel, Mark

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Computer-Aided Ligand Discovery for Estrogen Receptor Alpha von Bafna, Divya, Ban, Fuqiang, Rennie, Paul S., Singh, Kriti, Cherkasov, Artem

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Discovery of Small-Molecule Inhibitors Selectively Targeting the DNA-Binding Domain of the Human Androgen Receptor von Li, Huifang, Ban, Fuqiang, Dalal, Kush, Leblanc, Eric, Frewin, Kate, Ma, Dennis, Adomat, Hans, Rennie, Paul S, Cherkasov, Artem

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Moving Towards Precision Urologic Oncology: Targeting Enzalutamide-resistant Prostate Cancer and Mutated Forms of the Androgen Receptor Using the Novel Inhibitor Darolutamide (ODM-... von Borgmann, Hendrik, Lallous, Nada, Ozistanbullu, Deniz, Beraldi, Eliana, Paul, Naman, Dalal, Kush, Fazli, Ladan, Haferkamp, Axel, Lejeune, Pascale, Cherkasov, Artem, Gleave, Martin E.

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The ‘Big Bang’ of the chemical universe von Cherkasov, Artem

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Deep Learning Modeling of Androgen Receptor Responses to Prostate Cancer Therapies von Snow, Oliver, Lallous, Nada, Ester, Martin, Cherkasov, Artem

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Role of Androgen Receptor Variants in Prostate Cancer: Report from the 2017 Mission Androgen Receptor Variants Meeting von Luo, Jun, Attard, Gerhardt, Balk, Steven P., Bevan, Charlotte, Burnstein, Kerry, Cato, Laura, Cherkasov, Artem, De Bono, Johann S., Dong, Yan, Gao, Allen C., Gleave, Martin, Heemers, Hannelore, Kanayama, Mayuko, Kittler, Ralf, Lang, Joshua M., Lee, Richard J., Logothetis, Christopher J., Matusik, Robert, Plymate, Stephen, Sawyers, Charles L., Selth, Luke A., Soule, Howard, Tilley, Wayne, Weigel, Nancy L., Zoubeidi, Amina, Dehm, Scott M., Raj, Ganesh V.

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Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks von Pandey, Mohit, Radaeva, Mariia, Mslati, Hazem, Garland, Olivia, Fernandez, Michael, Ester, Martin, Cherkasov, Artem

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Deep Modeling of Regulating Effects of Small Molecules on Longevity-Associated Genes von You, Jiaying, Hsing, Michael, Cherkasov, Artem

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Ivermectin inhibits HSP27 and potentiates efficacy of oncogene targeting in tumor models von Nappi, Lucia, Aguda, Adeleke H., Al Nakouzi, Nader, Lelj-Garolla, Barbara, Beraldi, Eliana, Lallous, Nada, Thi, Marisa, Moore, Susan, Fazli, Ladan, Battsogt, Dulguun, Stief, Sophie, Ban, Fuqiang, Nguyen, Nham T., Saxena, Neetu, Dueva, Evgenia, Zhang, Fan, Yamazaki, Takeshi, Zoubeidi, Amina, Cherkasov, Artem, Brayer, Gary D., Gleave, Martin

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Dual-Inhibitors of N-Myc and AURKA as Potential Therapy for Neuroendocrine Prostate Cancer von Ton, Anh-Tien, Singh, Kriti, Morin, Helene, Ban, Fuqiang, Leblanc, Eric, Lee, Joseph, Lallous, Nada, Cherkasov, Artem

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Identification of Novel Antibacterial Peptides by Chemoinformatics and Machine Learning von Fjell, Christopher D, Jenssen, Håvard, Hilpert, Kai, Cheung, Warren A, Panté, Nelly, Hancock, Robert E. W, Cherkasov, Artem

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