eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Abstract Background Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up the drug discovery process. However, use of ligand-based approaches ca...

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Bibliographic Details
Main Authors: Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko A. Rifai, Nico P. E. Vermeulen, Daan P. Geerke
Format: Article
Language:English
Published: BMC 2017-11-01
Series:Journal of Cheminformatics
Subjects:
Binding affinity prediction
Free energy calculation
Linear interaction energy
Drug design
Computational toxicology
Online Access:http://link.springer.com/article/10.1186/s13321-017-0243-x

Internet

http://link.springer.com/article/10.1186/s13321-017-0243-x

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