Dataset Information

WarpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure.

ABSTRACT: 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).

SUBMITTER: McDougal DP

PROVIDER: S-EPMC10433467 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature

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Publications

warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure.

McDougal Daniel P DP Rajapaksha Harinda H Pederick Jordan L JL Bruning John B JB

ACS omega 20230731 32

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 ...[more]

PMID: 37599921

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Dataset Information

WarpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure.

Publications

warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure.

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