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SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand-protein docking, molecular dynamics simulations, and ADMET calculations.
Tumskiy RS, Tumskaia AV, Klochkova IN, Richardson RJ. Tumskiy RS, et al. Among authors: tumskaia av. Comput Biol Med. 2023 Feb;153:106449. doi: 10.1016/j.compbiomed.2022.106449. Epub 2022 Dec 23. Comput Biol Med. 2023. PMID: 36586228 Free PMC article.