A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space

Table 1 Statistical parameters based on the distribution maps of nine calculated physicochemical descriptors for five databases (DB): WDI, NPD, NCI, MLSMR, and KBD.

DB	Total	Outliers	Avg	SD	Outliers	Avg	SD	Outliers	Avg	SD
		Weight			HBA			Rings
WDI	61368	1145	379	138	2469	3.6	2.7	656	3.1	1.7
NPD	103668	198	375	86	1264	3.2	1.6	0	3.6	1.3
NCI	264554	38	305	91	2161	2.8	1.9	34368	2.5	1.4
MLSMR	343605	2544	362	78	1843	3.4	1.5	131	3.0	1.0
KBD	22615	250	411	96	140	3.7	1.6	32	4.0	1.2
		TPSA			HBD			nN
WDI	61368	2305	89	54	2511	1.7	1.8	747	1.9	1.9
NPD	103668	1299	78	34	683	1.1	1.1	1020	2.1	1.6
NCI	264554	5190	72	42	2751	1.1	1.3	4987	2.0	1.8
MLSMR	343605	4450	77	28	330	1.0	0.9	1292	2.9	1.4
KBD	22615	688	89	33	64	1.9	1.3	221	4.3	1.8
		SlogP			RB			nO
WDI	61368	1940	2.2	2.7	2244	5.9	4.3	1488	4.2	3.2
NPD	103668	1387	2.6	2.0	836	5.3	3.0	603	3.8	1.9
NCI	264554	4903	2.0	2.3	6340	4.6	3.2	4908	3.0	2.1
MLSMR	343605	6776	2.8	1.4	1100	6.1	2.6	2438	3.0	1.7
KBD	22615	487	3.4	1.8	465	6.1	3.3	683	2.4	1.9

Also included is the number of compounds (Total), outliers, average (Avg), and standard deviation (SD).

ISSN: 1758-2946