作者
Matthew P Repasky, Robert B Murphy, Jay L Banks, Jeremy R Greenwood, Ivan Tubert-Brohman, Sathesh Bhat, Richard A Friesner
发表日期
2012/6
期刊
Journal of computer-aided molecular design
卷号
26
页码范围
787-799
出版商
Springer Netherlands
简介
Glide SP mode enrichment results for two preparations of the DUD dataset and native ligand docking RMSDs for two preparations of the Astex dataset are presented. Following a best-practices preparation scheme, an average RMSD of 1.140 Å for native ligand docking with Glide SP is computed. Following the same best-practices preparation scheme for the DUD dataset an average area under the ROC curve (AUC) of 0.80 and average early enrichment via the ROC (0.1 %) metric of 0.12 were observed. 74 and 56 % of the 39 best-practices prepared targets showed AUC over 0.7 and 0.8, respectively. Average AUC was greater than 0.7 for all best-practices protein families demonstrating consistent enrichment performance across a broad range of proteins and ligand chemotypes. In both Astex and DUD datasets, docking performance is significantly improved employing a best-practices preparation scheme …
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