warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure

[Image: see text] warpDOCK is an open-source pipeline for virtual small-molecule drug discovery using cloud infrastructure. warpDOCK is designed from the ground up for the Oracle Cloud Infrastructure (OCI), enabling harmonious parallelism of docking calculations over thousands to hundreds of thousan...

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Autores principales: McDougal, Daniel P., Rajapaksha, Harinda, Pederick, Jordan L., Bruning, John B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10433467/
https://www.ncbi.nlm.nih.gov/pubmed/37599921
http://dx.doi.org/10.1021/acsomega.3c02249
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author McDougal, Daniel P.
Rajapaksha, Harinda
Pederick, Jordan L.
Bruning, John B.
author_facet McDougal, Daniel P.
Rajapaksha, Harinda
Pederick, Jordan L.
Bruning, John B.
author_sort McDougal, Daniel P.
collection PubMed
description [Image: see text] warpDOCK is an open-source pipeline for virtual small-molecule drug discovery using cloud infrastructure. warpDOCK is designed from the ground up for the Oracle Cloud Infrastructure (OCI), enabling harmonious parallelism of docking calculations over thousands to hundreds of thousands of cores. This enables cost-effective sampling of ultra-large chemical libraries, potentially reducing the time to identify lead drug candidates by orders of magnitude. By utilizing established docking software and automating each step of the process, warpDOCK makes large-scale virtual screening accessible to a broad user group. The warpDOCK code can be found at the BruningLab GitHub repository (https://github.com/BruningLab/warpDOCK).
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spelling pubmed-104334672023-08-18 warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure McDougal, Daniel P. Rajapaksha, Harinda Pederick, Jordan L. Bruning, John B. ACS Omega [Image: see text] warpDOCK is an open-source pipeline for virtual small-molecule drug discovery using cloud infrastructure. warpDOCK is designed from the ground up for the Oracle Cloud Infrastructure (OCI), enabling harmonious parallelism of docking calculations over thousands to hundreds of thousands of cores. This enables cost-effective sampling of ultra-large chemical libraries, potentially reducing the time to identify lead drug candidates by orders of magnitude. By utilizing established docking software and automating each step of the process, warpDOCK makes large-scale virtual screening accessible to a broad user group. The warpDOCK code can be found at the BruningLab GitHub repository (https://github.com/BruningLab/warpDOCK). American Chemical Society 2023-07-31 /pmc/articles/PMC10433467/ /pubmed/37599921 http://dx.doi.org/10.1021/acsomega.3c02249 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle McDougal, Daniel P.
Rajapaksha, Harinda
Pederick, Jordan L.
Bruning, John B.
warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title_full warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title_fullStr warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title_full_unstemmed warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title_short warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure
title_sort warpdock: large-scale virtual drug discovery using cloud infrastructure
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10433467/
https://www.ncbi.nlm.nih.gov/pubmed/37599921
http://dx.doi.org/10.1021/acsomega.3c02249
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