Molecular Docking for Predictive Toxicology
- 23 June 2018
- book chapter
- Published by Springer Nature
- Vol. 1800, 181-197
Abstract
Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop classification models for the prediction of the endocrine disruptor potential of chemicals. Herein, we describe the protocol for adapting molecular docking to the purposes of predictive toxicology.Keywords
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