Results (ROC AUC) of retrospective virtual screening of DUD data set for COX-2 inhibitors.
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aValues reproduced from the original study by Vainio et al.[68], with ShaEP and ROCS run in ‘shape-only’ mode.DUD COX-2 data: 426 actives, 13 289 decoys. Query SC558 has PDB ID 6cox; indomethacin has PDB ID 4cox. n.d. = not determined.
创建时间：
2015-12-02
