. Author manuscript; available in PMC: 2023 Nov 21.

Published in final edited form as: J Phys Chem B. 2021 Jan 26;125(4):1049–1060. doi: 10.1021/acs.jpcb.0c09051

Table 1.

Coarse Docking Energy Evaluation When Varying the Number of Search Steps (on 100 Selected Instances)^a

search steps	similar	OB	OW	better	worse
5	92	7	1	10	4
10	91	8	2	9	6
20	84	12	4	13	9

E_cur: the minimum energy of current search step after coarse docking. E_iter1: the minimum energy of 1 search step after coarse docking. Similary, abs(E_cur–E_iter1) < 0.05 × abs(E_iter1). OB: if not similar and E_cur < E_iter1. OW: if not similar and E_cur > E_iter1. Better: E_cur < E_iter1. worse: E_cur > E_iter1.