Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets-Reference-Cited by-同舟云学术

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Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets

Published:2015-04 Issue: Volume:57 Page:76-88
ISSN:1093-3263
Container-title:Journal of Molecular Graphics and Modelling
language:en
Short-container-title:Journal of Molecular Graphics and Modelling

Author:

Xu Weijun,Lucke Andrew J.,Fairlie David P.

Funder

National Health and Medical Research Council of Australia

Queensland Government CIF grant

Australian Research Council

Centre of Excellence in Advanced Molecular Imaging

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference96 articles.

1. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors;Gohlke;Angew. Chem. Int. Ed. Engl.,2002

2. Calculation of protein–ligand binding affinities;Gilson;Annu. Rev. Biophys. Biomol. Struct.,2007

3. Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations;Guimaraes;J. Am. Chem. Soc.,2005

4. Free energy simulations come of age: protein–ligand recognition;Simonson;Acc. Chem. Res.,2002

5. MM-GB/SA rescoring of docking poses in structure-based lead optimization;Guimaraes;J. Chem. Inf. Model.,2008

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