1. Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2).
- Author
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Kravets IO, Dudenko DV, Pashenko AE, Borisova TA, Tolstanova GM, Ryabukhin SV, and Volochnyuk DM
- Subjects
- COVID-19 prevention & control, Computer Simulation, Humans, Molecular Docking Simulation, Molecular Dynamics Simulation, SARS-CoV-2 growth & development, Angiotensin-Converting Enzyme 2 antagonists & inhibitors, Drug Discovery, Drug Evaluation, Preclinical, COVID-19 Drug Treatment
- Abstract
We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated roadmaps is demonstrated through the cost-effective molecular docking of 1.4 billion compounds. Savings of up to 10-fold in CPU time are demonstrated. These developments allowed us to evaluate ACE2/ACE selectivity in silico, which is a crucial checkpoint for developing chemical probes for ACE2.
- Published
- 2021
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