Vol 7, No 3 (2020)

DOI: 10.14529/jsfi2003

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Table of Contents

Articles

Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method PDF
Christoph Gorgulla, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari
Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery PDF
Jun Xu, Jiming Ye
Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules PDF
Alexander V. Nemukhin, Bella L. Grigorenko, Igor V. Polyakov, Sofya V. Lushchekina
Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease PDF
Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin
In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry PDF
Alexey V. Sulimov, Danil C. Kutov, Anna S. Taschilova, Ivan S. Ilin, Nadezhda V. Stolpovskaya, Khidmet S. Shikhaliev, Vladimir B. Sulimov
Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries PDF
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


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