期刊
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
卷 34, 期 2, 页码 99-119出版社
SPRINGER
DOI: 10.1007/s10822-020-00289-y
关键词
D3R; Docking; Scoring; Ligand ranking; Free-energy; Blinded prediction challenge
资金
- National Institutes of Health (NIH) [1U01GM111528, R01GM133198]
- National Science Foundation [DBI-1832184]
- United States Department of Energy [DE-SC0019749]
The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and affinity challenges. Herein, we report on the results of Grand Challenge 4 (GC4). GC4 focused on proteins beta secretase 1 and Cathepsin S, and was run in an analogous manner to prior challenges. In Stage 1, participant ability to predict the pose and affinity of BACE1 ligands were assessed. Following the completion of Stage 1, all BACE1 co-crystal structures were released, and Stage 2 tested affinity rankings with co-crystal structures. We provide an analysis of the results and discuss insights into determined best practice methods.
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