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Hierarchical virtual screening approaches in small molecule drug discovery

Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades. Various ligand and structure-based virtual screening approaches are employed to identify small molecule ligands for proteins of interest. These approaches are oft...

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Detalles Bibliográficos
Autores principales: Kumar, Ashutosh, Zhang, Kam Y.J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Inc. 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7129923/
https://www.ncbi.nlm.nih.gov/pubmed/25072167
http://dx.doi.org/10.1016/j.ymeth.2014.07.007
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author Kumar, Ashutosh
Zhang, Kam Y.J.
author_facet Kumar, Ashutosh
Zhang, Kam Y.J.
author_sort Kumar, Ashutosh
collection PubMed
description Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades. Various ligand and structure-based virtual screening approaches are employed to identify small molecule ligands for proteins of interest. These approaches are often combined in either hierarchical or parallel manner to take advantage of the strength and avoid the limitations associated with individual methods. Hierarchical combination of ligand and structure-based virtual screening approaches has received noteworthy success in numerous drug discovery campaigns. In hierarchical virtual screening, several filters using ligand and structure-based approaches are sequentially applied to reduce a large screening library to a number small enough for experimental testing. In this review, we focus on different hierarchical virtual screening strategies and their application in the discovery of small molecule modulators of important drug targets. Several virtual screening studies are discussed to demonstrate the successful application of hierarchical virtual screening in small molecule drug discovery.
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spelling pubmed-71299232020-04-08 Hierarchical virtual screening approaches in small molecule drug discovery Kumar, Ashutosh Zhang, Kam Y.J. Methods Article Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades. Various ligand and structure-based virtual screening approaches are employed to identify small molecule ligands for proteins of interest. These approaches are often combined in either hierarchical or parallel manner to take advantage of the strength and avoid the limitations associated with individual methods. Hierarchical combination of ligand and structure-based virtual screening approaches has received noteworthy success in numerous drug discovery campaigns. In hierarchical virtual screening, several filters using ligand and structure-based approaches are sequentially applied to reduce a large screening library to a number small enough for experimental testing. In this review, we focus on different hierarchical virtual screening strategies and their application in the discovery of small molecule modulators of important drug targets. Several virtual screening studies are discussed to demonstrate the successful application of hierarchical virtual screening in small molecule drug discovery. Elsevier Inc. 2015-01-01 2014-07-27 /pmc/articles/PMC7129923/ /pubmed/25072167 http://dx.doi.org/10.1016/j.ymeth.2014.07.007 Text en Copyright © 2014 Elsevier Inc. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Kumar, Ashutosh
Zhang, Kam Y.J.
Hierarchical virtual screening approaches in small molecule drug discovery
title Hierarchical virtual screening approaches in small molecule drug discovery
title_full Hierarchical virtual screening approaches in small molecule drug discovery
title_fullStr Hierarchical virtual screening approaches in small molecule drug discovery
title_full_unstemmed Hierarchical virtual screening approaches in small molecule drug discovery
title_short Hierarchical virtual screening approaches in small molecule drug discovery
title_sort hierarchical virtual screening approaches in small molecule drug discovery
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7129923/
https://www.ncbi.nlm.nih.gov/pubmed/25072167
http://dx.doi.org/10.1016/j.ymeth.2014.07.007
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