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Figure 1 | Journal of Cheminformatics

Figure 1

From: Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders

Figure 1

Flowchart 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.

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