Articles

• Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method

  Christoph Gorgulla, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari

  DOI: https://doi.org/10.14529/jsfi200301

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• Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery

  Jun Xu, Jiming Ye

  DOI: https://doi.org/10.14529/jsfi200302

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• Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules

  Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina

  DOI: https://doi.org/10.14529/jsfi200303

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• Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease

  Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin

  DOI: https://doi.org/10.14529/jsfi200304

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• In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry

  Alexey V. Sulimov, Danil C. Kutov, Anna S. Taschilova, Ivan S. Ilin, Nadezhda V. Stolpovskaya, Khidmet S. Shikhaliev, Vladimir B. Sulimov

  DOI: https://doi.org/10.14529/jsfi200305

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• Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries

  Dmitry S. Druzhilovskiy, Leonid A. Stolbov, Polina I. Savosina, Pavel V. Pogodin, Dmitry A. Filimonov, Alexander V. Veselovsky, Karen Stefanisko, Nadya I. Tarasova, Marc C. Nicklaus, Vladimir V. Poroikov

  DOI: https://doi.org/10.14529/jsfi200306

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