High-througput Virtual Screening within KNIME Analytucs Platform

LLANOS MANUEL; GAVERNET LUCIANA

San Diego

Conferencia; International conference and exhibition of the Society for Laboratory Automation and Screening; 2018

Society for Laboratory Automation and Screening

Since the tridimensional structure of the human TRPV1 is not currently available we have constructed a homology model of the channel. The model was later refined in a membrane specific framework implemented in Rosetta, to get a high resolution structure suitable for docking simulations. This procedure was repeated for three different templates representing biologically relevant states of the channel (APO, Open-Agonist bound and Closed-Antagonist bound). Also three different scoring functions were evaluated for both docking and rescoring the complexes prior minimization with flexible side chains. First, the Docking power of every combination was evaluated performing re-docking and cross-docking experiments on the template structures. Then, the Scoring Power and Screening Power were assessed with a balanced validation set (350 comp.) and a simulated database, respectively, by means of several enrichment metrics.