. Author manuscript; available in PMC: 2017 Sep 1.

Published in final edited form as: J Comput Aided Mol Des. 2016 Aug 29;30(9):695–706. doi: 10.1007/s10822-016-9941-0

Table 1.

Affinity ranking prediction results of HSP90 challenge.

Method	Phase ^a	Spearman ρ	Kendall Tau ^b
align-close	P1, P2	0.45	0.31
dock-close	P1, P2	0.42	0.29
align-cross	P1, P2	0.33	0.22
dock-cross	P1	0.37	0.25
align-close-scaffold	P1, P2	0.42	0.3
min-cross-pose	P2	0.26	0.18
align-close-pose	P2	0.37	0.26
align-close-filter	P1, P2	0.38	0.26
dock-close-filter	P1, P2	0.38	0.26
HSP90 score 1	P1	0.17	0.12
HSP90 score 2	P1	0.23	0.16
HSP90 score 3	P1	−0.01	−0.01
HSP90 score 4	P1	0.09	0.06
3DQSAR-align-pose	P2	0.18	0.13
3DQSAR-dock-pose	P2	0.24	0.16

P1 means this method was submitted for evaluation in HSP 90 Phase 1 challenge. P2 stands for Phase 2.

Spearman ρ and Kendall Tau are from D3R result evaluation.