Experimental validation of FINDSITE comb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders

Table 2 Antimicrobial and anticancer activities of a representative set of small-molecules ^b

Protein^a	Identity (NSC)	DH5α (MIC)	MDREC (MIC)	MRSA (MIC)	VREF (MIC)	HCT-116 (IC-50)
DHFR	309401	7.813	125	31.25	31.25	0.130
	740*	ND	ND	ND	500	0.048
	339578*	62.5	250	31.25	31.25	6.11
	382035*	ND	ND	31.25	31.25	0.182
	754230*	ND	ND	ND	ND	<<0.031
1000001	111552	NA	NA	NA	NA	2.2
	246131^@	NA	NA	NA	NA	0.024
	30205	NA	NA	NA	NA	0.146
	88882	NA	NA	N A	NA	4.44
	106863	NA	NA	NA	NA	14.5
1000006	92794	NA	NA	NA	NA	9.78
TrpRS	750690^¥	NA	NA	NA	NA	1.11
	88882	NA	NA	NA	NA	4.44
	37168	NA	NA	NA	NA	1.34

*Reported inhibitors of DHFR independently picked up by our predictions and validated experimentally. ^@Small molecule with known anti-cancer properties (valrubicin). ^¥Small molecules with known anticancer properties (Sunitinib), MIC: Minimum inhibitory concentration required for 90% clearance, μg/mL units. ND: No significant inhibition. NA: not applicable. DH5α: E. coli strain DH5α, MRSA: Methicillin-resistant S. aureus, MDREC: Multi-drug resistant E. coli, VREF: Vancomycin-resistant E. faecium, HCT-116: Colon carcinoma cell line. IC-50: inhibitory concentration for 50% growth inhibition, μg/mL units. ^aFor additional details, see legend from Table 1. ^bThe values reported in this table are experimental in-vitro values.