"GigaDocking - Structure Based Virtual Screening of Over 1 Billion Molecules" was presented by Mark McGann, PhD., Principal Developer on Thursday, September 5, 2019 at 1pm EDT / 10am PDT (US).
Orion, OpenEye’s cloud-based platform, provides massive computational power to do computational drug discovery. This webinar will illustrate the power of the cloud to search enormous libraries of molecules for lead discovery. Orion was used to dock all 1.43 Billion molecules of the REAL Enamine dataset into two different targets, Purine Nucleoside Phosphorylase and Heat Shock Protein 90.
Both retrospective validation of the docking workflow and prospective results from one of these targets will be presented. The challenges and advantages of docking at this massive scale compared to more traditional scale calculations on a small, 34 million molecule subset of the REAL collection will be discussed, along with a comparison to high-speed ligand-based searching with OpenEye’s GPU-enabled shape similarity engine FastROCS.
- Lyu et al., Nature, 566, 224 (2019).