Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

Table 1 Statistics for the Different Conformational Search Protocols

Method	Force Field	Bioactive Conformation Reproduction Rate (%)				No. Conf. per mol	CPU time per mol(s)
		≤ 0.5Å	≤ 1Å	≤ 1.5Å	≤ 2.0Å
FFBM	MMFF94	15.8	37.6	63.6	80.6	6	0.3
	Tripos	15.6	37.3	64.6	78.3	6	0.3
FFBM_MIN	MMFF94	15.5	39.8	63.5	81.1	6	1.3
	Tripos	15.6	40.6	65.6	80.5	7	1.3
MECBM	MMFF94	24.3	52.6	74.5	87.3	34	0.4
	Tripos	25.8	54.3	76.3	86.2	35	0.4
MECBM_MIN	MMFF94	26.5	54.1	77.8	87.2	42	5.2
	Tripos	26.3	54.3	75.7	87.2	43	5.2
LMCS	MMFFs	24.5	49.5	69.8	83.4	131	112.2
	OPLS-2005	24.4	49.1	71.1	84.9	165	106.8
MCMM	MMFFs	43.6	71.8	86.5	94.3	523	41.7
	OPLS-2005	42.1	70.8	89.4	94.2	567	41.8
Torsional/Low-mode	MMFFs	35.7	68.4	86.1	93.4	306	132.0
	OPLS-2005	37.9	68.5	86.6	93.5	354	125.9

ISSN: 1471-2105