Figure 1From: Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar bindersFlowchart of the overall approach and the thermal shift assay results. The first panel shows the in silico approach to predicting protein-small molecule interactions. All predictions were in benchmarking mode with a 30% template SID cutoff and the top 1% of the hits tested using thermal-shift assays. The second panel shows a representative fraction of the thermal melt curves that showed positive shifts for the tested proteins. The numbers are the NSC notation that identifies each small-molecule. DHFR is E. coli dihydrofolate reductase, 1000001 is a PTP from R. norvegicus, 1000006 is a PTP from H. sapiens, TrpRS is tryptophanyl tRNA synthetase from H. sapiens, UCE is ubiquitin-conjugating enzyme from P. falciparum, NAP1 is nucleosome assembly protein 1 from P. knowlesi, TP2 is thioredoxin peroxidase 2 from P. falciparum and cDPK is the wild-type cAMP-dependent protein kinase, catalytic subunit from H. sapiens. Small-molecule binders were tested for their antimicrobial & cytotoxic activity against HCT-116 colon carcinoma cell line.Back to article page