Chapter title |
Molecular Docking for Predictive Toxicology
|
---|---|
Chapter number | 8 |
Book title |
Computational Toxicology
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-7899-1_8 |
Pubmed ID | |
Book ISBNs |
978-1-4939-7898-4, 978-1-4939-7899-1
|
Authors |
Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, Giuseppe F. Mangiatordi, Trisciuzzi, Daniela, Alberga, Domenico, Leonetti, Francesco, Novellino, Ettore, Nicolotti, Orazio, Mangiatordi, Giuseppe F. |
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. |
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Mendeley readers
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Student > Bachelor | 2 | 13% |
Student > Postgraduate | 2 | 13% |
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Unspecified | 1 | 6% |
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Other | 2 | 13% |
Unknown | 8 | 50% |