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Talk- Willy Evangelista

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  • cmb seminar
When Oct 23, 2017
from 11:00 AM to 12:30 PM
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Annual Review of Biophysics and Biolmolecular Structure

Nowadays, docking techniques are not only used to study potential targets, but also to analyze the interaction with possible off-target receptors. The latest has been facilitated by completion of the Human Genome Project, which has uncovered many targetable and off-targetable receptors. Consequently, the goal of predicting adverse drug reactions (ADR) for novel drug candidates has become a realistic objective. In this work, we present the basis of a reliable framework for high-throughput ensemble-based docking which allow protein-drug interaction predictions with an unbiased statistical significance and consequently prevent false positive and/or negative hits, making possible to select conformations with better binding performance than the random selection distribution. Crystal structures and representative conformations of clustered trajectories for eight GPCRs were examined, then, four of these proteins subject of a subsequent screening on each conformational state of their respective trajectories; showing that this high-throughput screening is much more efficient, better than the crystal structure or random selection, when it is performed on each frame of the molecular dynamics trajectory.

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