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Virtual ligand screening: strategies, perspectives and limitations

In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are selected using computer programs to predict their binding to a target receptor. A key prerequisite is knowledge about the spatial and energetic criteria responsible for protein–ligand binding. The concepts and...

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Autor principal: Klebe, Gerhard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2006
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7108249/
https://www.ncbi.nlm.nih.gov/pubmed/16793526
http://dx.doi.org/10.1016/j.drudis.2006.05.012
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author Klebe, Gerhard
author_facet Klebe, Gerhard
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description In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are selected using computer programs to predict their binding to a target receptor. A key prerequisite is knowledge about the spatial and energetic criteria responsible for protein–ligand binding. The concepts and prerequisites to perform VS are summarized here, and explanations are sought for the enduring limitations of the technology. Target selection, analysis and preparation are discussed, as well as considerations about the compilation of candidate ligand libraries. The tools and strategies of a VS campaign, and the accuracy of scoring and ranking of the results, are also considered.
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spelling pubmed-71082492020-03-31 Virtual ligand screening: strategies, perspectives and limitations Klebe, Gerhard Drug Discov Today Article In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are selected using computer programs to predict their binding to a target receptor. A key prerequisite is knowledge about the spatial and energetic criteria responsible for protein–ligand binding. The concepts and prerequisites to perform VS are summarized here, and explanations are sought for the enduring limitations of the technology. Target selection, analysis and preparation are discussed, as well as considerations about the compilation of candidate ligand libraries. The tools and strategies of a VS campaign, and the accuracy of scoring and ranking of the results, are also considered. Elsevier Ltd. 2006-07 2006-06-20 /pmc/articles/PMC7108249/ /pubmed/16793526 http://dx.doi.org/10.1016/j.drudis.2006.05.012 Text en Copyright © 2006 Elsevier Ltd. 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
Klebe, Gerhard
Virtual ligand screening: strategies, perspectives and limitations
title Virtual ligand screening: strategies, perspectives and limitations
title_full Virtual ligand screening: strategies, perspectives and limitations
title_fullStr Virtual ligand screening: strategies, perspectives and limitations
title_full_unstemmed Virtual ligand screening: strategies, perspectives and limitations
title_short Virtual ligand screening: strategies, perspectives and limitations
title_sort virtual ligand screening: strategies, perspectives and limitations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7108249/
https://www.ncbi.nlm.nih.gov/pubmed/16793526
http://dx.doi.org/10.1016/j.drudis.2006.05.012
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