Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds

Table 3 Assessment of the rescoring results

Sampling	Rescoring
Sampling	Glidescore	Surflex	Goldscore	FlexX
A—Number of correct top-rank poses
Glide	65	58	70	63
Surflex	63	56	64	67
Gold	64	63	62	62
FlexX	51	58	56	50
Pool	75	63	73	64

Sampling	Rescoring
Sampling	Glidescore	Surflex	Goldscore	FlexX	USC
B—Number of correct top-4 rank poses
Glide	76	74	75	71	75
Surflex	73	72	75	75	74
Gold	71	70	71	69	70
FlexX	62	63	62	57	63
Pool	82	79	86	72	85

Number of targets whose top-rank poses (A) or top-4 rank poses (B) are correct after rescoring. Either all poses obtained with a given program were rescored with all programs (lines 1–4) or all poses were grouped in one pool and rescored with all programs (last line). The results of USC are reported in the last column of (B)

ISSN: 1758-2946