warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure

Daniel P McDougal; Harinda Rajapaksha; Jordan L Pederick; John B Bruning

doi:10.1021/acsomega.3c02249

warpDOCK: Large-Scale Virtual Drug Discovery Using Cloud Infrastructure

ACS Omega. 2023 Jul 31;8(32):29143-29149. doi: 10.1021/acsomega.3c02249. eCollection 2023 Aug 15.

Authors

Daniel P McDougal¹, Harinda Rajapaksha², Jordan L Pederick¹, John B Bruning¹

Affiliations

¹ Institute for Photonics and Advanced Sensing, (IPAS), School of Biological Sciences, The University of Adelaide, Adelaide, South Australia 5005, Australia.
² Oracle for Research, Japan & Asia Pacific Region, Oracle Australia, 417 St Kilda Road, Melbourne, Victoria 3000, Australia.

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).