G. Madhavi Sastry

TL;DR: It is shown that database enrichment is improved with proper preparation and that neglecting certain steps of the preparation process produces a systematic degradation in enrichments, which can be large for some targets.

TL;DR: A systematic virtual screening study on 11 pharmaceutically relevant targets has been conducted to investigate the interrelation between 8 two-dimensional fingerprinting methods, 13 atom-typing schemes, 13 bit scaling rules, and 12 similarity metrics using the new cheminformatics package Canvas.

TL;DR: A new shape-based flexible ligand superposition and virtual screening method, Phase Shape, is shown to rapidly produce accurate 3D ligand alignments and efficiently enrich actives in virtual screening.

TL;DR: These findings expand the range of interactions previously thought to occur between ions and proteins by suggesting that (i) weakly hydrated anions can bind complementarily shaped hydrophobic declivities, and (ii) ion-induced rearrangements of water within protein concavities can extend well beyond the first hydration shells of the ions that trigger them.

TL;DR: It is shown that an augmented Z-score, which considers the best two out of three scores for a given compound, outperforms previously published data fusion algorithms and significantly improves virtual screening enrichments over any of the single screening methods.