In-silico activity prediction and docking studies of some flavonol derivatives as anti-prostate cancer agents based on Monte Carlo optimization

Table 5 Important features interpretation for increasing of pIC₅₀ values of three splits

No	Attributes	Split	CW (M_Fk) in run 1	CW (M_Fk) in run 2	CW (M_Fk) in run 3	N_T^a	N_iT^b	N_C^c	Defect (M_Fk)	Interpretation
1	C…=…	1	1.080	1.495	0.261	29	20	12	0.000	Aliphatic carbon atom connected to double-bound
		2	0.810	1.103	0.681	29	21	12	0.000
		3	1.978	1.006	0.076	28	20	12	0.000
2	O…C…	1	1.216	1.517	0.893	29	20	12	0.000	Aliphatic oxygen atom connected to aliphatic carbon
		2	0.014	0.254	0.380	29	21	12	0.000
		3	0.150	0.019	1.054	28	20	12	0.000
3	c…(…	1	0.329	0.003	0.560	29	20	12	0.000	Branching on ring
		2	0.271	0.054	0.161	29	21	12	0.000
		3	0.263	0.073	0.644	28	20	12	0.000
4	N…	1	2.197	3.253	3.130	19	10	6	0.0062	Aliphatic nitrogen
		2	0.050	0.207	0.170	18	11	7	0.0015
		3	0.728	2.431	2.322	16	15	6	0.0032
		2	-0.718	-0.708	− 0.854	22	16	10	0.0023
		3	-0.285	-0.784	− 1.012	22	16	9	0.0012

ISSN: 2661-801X