. Author manuscript; available in PMC: 2018 Jul 31.

Published in final edited form as: J Chem Inf Model. 2018 Mar 9;58(3):605–614. doi: 10.1021/acs.jcim.7b00588

Table 5.

DRMSD Values for 10 Cognate Systems

System	Total clusters subjected to MD refinement	DRMSD for single best-ranked, acceptable pose	Number of unacceptable poses modestly^a improved/worsened	Number of unacceptable poses substantially^b improved/worsened
1CLY	12	0.44	3/9	−/−^c
1M7D	11	0.74	4/6	−/1
1M7I	9	1.10	2/5	−/2
1S3K	11	1.80	1/7	−/3
1UZ8	13	0.03	1/7	1/4
1MFA	14	0.32	3/6	1/4
1MFB	9	1.90	3/5	−/1
1OP3	12	-0.09	3/5	−/4
3C6S	9	0.56	2/7	−/−
3TV3	10	-0.53	4/6	−/−

|DRMSD| < 2 Å.

|DRMSD| > 2 Å.

“−”indicates that the simulation neither significantly improved nor worsened the pose.