In this talk we present a range of tools developed in the Najmanovich Research Group (NRG) for an integrated high throughput screening approach. Among these: 1. ENCoM, a sequence-specific normal-modes-based method for the simulation of large-scale movements in proteins used to study dynamic aspects of protein function as well as generate conformational ensembles, and 2. FlexAID, a genetic-algorithm-based docking method with ligand and side-chain flexibility. We demonstrate these tools in the ligand-biased modelling of GPCRs and the virtual screening of peptidic inhibitors against Matriptase and screening against essential C. difficile targets. We will present additional tools implemented or developed in our group integrating systems biology approaches for the determination of essential targets and the analysis of binding-site similarities for the detection of potential cross-reactivity targets. Such tools allow us to approach virtual screening in an integrated way from genomes to molecules.

integrated virtual screening: From genomes to molecules

243rd National Meeting (2012)

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