SARS-CoV2 Docking MLMol Benchmark Dataset

Aristeidis (aris) Tsaris (Creator)
Andrew E. Blanchard (Creator)
John Gounley (Creator)

Dataset

Description

Processing a subset of the molecules dataset, described here: https://doi.ccs.ornl.gov/ui/doi/348 to be used for a Language Model Benchmark.

Date made available	May 20 2022
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)

DOI
10.13139/ORNLNCCS/1868058

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, Kneller, D. W., Kovalevsky, A., Larkin, J., Lawrence, T. J., Legrand, S., Liu, S. H., Mitchell, J. C., Park, G., Parks, J. M., Pavlova, A., Petridis, L., Poole, D., Pouchard, L., Ramanathan, A., Rogers, D. M., Santos-Martins, D., Scheinberg, A., Sedova, A., Shen, Y., Smith, J. C., Smith, M. D., Soto, C., Tsaris, A., Thavappiragasam, M., Tillack, A. F., Vermaas, J. V., Vuong, V. Q., Yin, J., Yoo, S., Zahran, M. & Zanetti-Polzi, L., 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 Access
168 Scopus citations

SARS-CoV2 Docking Dataset
Rogers, D. (Creator), Glaser, J. (Creator), Agarwal, R. (Creator), Vermaas, J. (Creator), Smith, M. D. (Creator), Parks, J. (Creator), Cooper, C. J. (Creator), Sedova, A. (Creator), Boehm, S. (Creator), Baker, M. (Creator) & Smith, 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 27 2021
DOI: 10.13139/OLCF/1783186
Dataset

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