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

  Views: 1 | Downloads: 0

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• Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery

  Jun Xu, Jiming Ye

  Views: 1 | Downloads: 0

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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

  Views: 1 | Downloads: 0

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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

  Views: 3 | Downloads: 0

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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

  Views: 1 | Downloads: 0

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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

  Views: 1 | Downloads: 0

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