. Author manuscript; available in PMC: 2021 Feb 13.

Published in final edited form as: J Phys Chem B. 2020 Jan 29;124(6):974–989. doi: 10.1021/acs.jpcb.9b10339

Table 9.

Distribution of number of rotatable bonds and conformers for molecular docking simulation on 214 PDB complexes.

Distribution of number of rotatable bonds
No. of rotatable bonds	No. of cases	Average RMSD Top-ranked pose (Å)
No. of rotatable bonds	No. of cases	Glide	PMFF
0-3	73	1.28	1.90
4-7	70	1.40	2.11
8-	70	2.91	1.71
Distribution of number of conformers
No. of conformer	No. of cases	Average RMSD Top-ranked pose (Å)
No. of conformer	No. of cases	Glide	PMFF

1	90	1.70	1.99
2-50	94	1.76	2.11
51-	30	2.67	2.54