Journal of Cheminformatics

Table 2 Number of compounds and activity ranges for PC-3 and DU-145 datasets

From: Development of machine learning classifiers to predict compound activity on prostate cancer cell lines

		PC-3									DU-145
Activity Threshold	PCC	N descriptors	Total compounds	N active	N inactive	N Excluded	Max active (µM)	Min inactive (µM)	Closest ratio	Active/inactive mean Tc	N descriptors	Total compounds	N active	N inactive	N Excluded	Max active (µM)	Min inactive (µM)	Closest ratio	Active/inactive mean Tc
GAP 5	100	123	4133	2067	2066	220	9.16	11.23	1.23	0.240 ± 0.096	123	2269	1136	1133	124	9.12	11.64	1.28	0.246 ± 0.097
	95	101									102
	85	82									87
	75	69									67
GAP 10	100	123	3919	1962	1957	434	8.40	12.44	1.48	0.240 ± 0.096	123	2151	1076	1075	242	8.33	12.88	1.55	0.246 ± 0.098
	95	101									102
	85	83									87
	75	69									67
GAP 15	100	123	3700	1851	1849	653	7.67	13.53	1.76	0.240 ± 0.096	123	2033	1017	1016	360	7.64	14.09	1.84	0.246 ± 0.098
	95	101									102
	85	84									86
	75	68									67
GAP 20	100	123	3482	1742	1740	871	6.99	14.96	2.14	0.240 ± 0.096	123	1913	957	956	480	6.74	15.64	2.32	0.246 ± 0.098
	95	101									102
	85	84									86
	75	68									67
FIX 40	100	123	4353	1742	2611	–	6.99	7.00	1.00	0.240 ± 0.096	123	2393	957	1436	–	6.74	6.76	1.00	0.246 ± 0.098
	95	101									102
	85	82									86
	75	69									67
FIX 45	100	123	4353	1962	2391	–	8.40	8.41	1.00	0.240 ± 0.096	123	2393	1076	1317	–	8.33	8.35	1.00	0.246 ± 0.098
	95	101									102
	85	82									86
	75	69									67
FIX 50	100	123	4353	2181	2172	–	10.10	10.11	1.00	0.240 ± 0.096	123	2393	1199	1194	–	10.20	10.23	1.00	0.247 ± 0.097
	95	101									102
	85	82									86
	75	69									67
FIX 55	100	123	4353	2395	1958	–	12.40	12.42	1.00	0.239 ± 0.094	123	2393	1316	1077	–	12.81	12.82	1.00	0.247 ± 0.097
	95	101									102
	85	82									86
	75	69									67
FIX 60	100	123	4353	2612	1741	–	14.90	14.92	1.00	0.238 ± 0.094	123	2393	1437	956	–	15.60	15.64	1.00	0.246 ± 0.097
	95	101									102
	85	82									86
	75	69									67

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ISSN: 1758-2946

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