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Future Med Chem. 2011 Mar;3(4):451-67. doi: 10.4155/fmc.11.11.

Informatics, machine learning and computational medicinal chemistry.

Author information

1
Centre for Biomolecular Sciences, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK. jbom@st-andrews.ac.uk

Abstract

This article reviews the use of informatics and computational chemistry methods in medicinal chemistry, with special consideration of how computational techniques can be adapted and extended to obtain more and higher-quality information. Special consideration is given to the computation of protein-ligand binding affinities, to the prediction of off-target bioactivities, bioactivity spectra and computational toxicology, and also to calculating absorption-, distribution-, metabolism- and excretion-relevant properties, such as solubility.

PMID:
21452981
DOI:
10.4155/fmc.11.11
[Indexed for MEDLINE]
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