Description
Description: Small-molecule conformations and docking scores for 1.4 billion molecules docked against 6 protein targets from SARS-CoV2: MPro 5R84, MPro 6WQF, NSP15 6WLC, PLPro 7JIR, Spike 6M0J, and a hand-optimized model of the RNA-dependent RNA polymerase. Docking was carried out using the Autodock-GPU program performing 20 independent structure minimizations per dock - saving 3 results per molecule. Scores reported include the Autodock free energy estimate as well as RF3 and VS-DUD-E v2 machine-learned rescoring models. Protein structure files and maps in the format input to Autodock-GPU are included. Literature Ref: Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19, J. Chem. Inf. Model. 2020, 60(12): 5832â5852.
| Date made available | May 27 2021 |
|---|---|
| Publisher | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Research output
- 1 Article
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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Acharya, A., Agarwal, R., Baker, M. B., Baudry, J., Bhowmik, D., Boehm, S., Byler, K. G., Chen, S. Y., Coates, L., Cooper, C. J., Demerdash, O., Daidone, I., Eblen, J. D., Ellingson, S., Forli, S., Glaser, J., Gumbart, J. C., Gunnels, J., Hernandez, O. & Irle, S. & 31 others, , Dec 28 2020, In: Journal of Chemical Information and Modeling. 60, 12, p. 5832-5852 21 p.Research output: Contribution to journal › Article › peer-review
Open Access168 Scopus citations
Datasets
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SARS-CoV2 Docking MLMol Benchmark Dataset
Tsaris, A. (Creator), Blanchard, A. E. (Creator) & Gounley, J. (Creator), Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), May 20 2022
DOI: 10.13139/ORNLNCCS/1868058
Dataset
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