Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)

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 elaborat...

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Autores principales: Kravets, Iryna O., Dudenko, Dmytro V., Pashenko, Alexander E., Borisova, Tatiana A., Tolstanova, Ganna M., Ryabukhin, Sergey V., Volochnyuk, Dmitriy M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8707431/
https://www.ncbi.nlm.nih.gov/pubmed/34946667
http://dx.doi.org/10.3390/molecules26247584
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author Kravets, Iryna O.
Dudenko, Dmytro V.
Pashenko, Alexander E.
Borisova, Tatiana A.
Tolstanova, Ganna M.
Ryabukhin, Sergey V.
Volochnyuk, Dmitriy M.
author_facet Kravets, Iryna O.
Dudenko, Dmytro V.
Pashenko, Alexander E.
Borisova, Tatiana A.
Tolstanova, Ganna M.
Ryabukhin, Sergey V.
Volochnyuk, Dmitriy M.
author_sort Kravets, Iryna O.
collection PubMed
description 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.
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spelling pubmed-87074312021-12-25 Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2) Kravets, Iryna O. Dudenko, Dmytro V. Pashenko, Alexander E. Borisova, Tatiana A. Tolstanova, Ganna M. Ryabukhin, Sergey V. Volochnyuk, Dmitriy M. Molecules Article 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. MDPI 2021-12-14 /pmc/articles/PMC8707431/ /pubmed/34946667 http://dx.doi.org/10.3390/molecules26247584 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kravets, Iryna O.
Dudenko, Dmytro V.
Pashenko, Alexander E.
Borisova, Tatiana A.
Tolstanova, Ganna M.
Ryabukhin, Sergey V.
Volochnyuk, Dmitriy M.
Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title_full Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title_fullStr Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title_full_unstemmed Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title_short Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
title_sort virtual screening in search for a chemical probe for angiotensin-converting enzyme 2 (ace2)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8707431/
https://www.ncbi.nlm.nih.gov/pubmed/34946667
http://dx.doi.org/10.3390/molecules26247584
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