SARS-CoV2 Docking Dataset [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 541 Physical chemistry
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Advanced Scientific Computing Research ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2021
• Mô tả vật lý: Other: python/pandas : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 261698
• Chủ đề: 1. 36 materials science; 2. 59 basic biological sciences; 3. 60 applied life sciences; 4. Covid-19, sars cov-2, docking, small-molecules

Tóm tắt

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): 5832-5852.