Computational solvent mapping in structure-based drug design

Over the past two decades, solvent mapping has emerged as a useful tool for identifying hot spots within binding sites on proteins for drug-like molecules and suggesting properties of potential binders. While the experimental technique requires solving multiple crystal structures of a protein in dif...

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Bibliographic Details
Published inFuture medicinal chemistry Vol. 7; no. 3; pp. 337 - 353
Main Authors Hall, David R, Enyedy, Istvan J
Format Journal Article
LanguageEnglish
Published England 01.01.2015
Subjects
Drug Design
Humans
Ligands
Molecular Dynamics Simulation
Molecular Structure
Monte Carlo Method
Solvents - chemistry
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Summary:Over the past two decades, solvent mapping has emerged as a useful tool for identifying hot spots within binding sites on proteins for drug-like molecules and suggesting properties of potential binders. While the experimental technique requires solving multiple crystal structures of a protein in different solvents, computational solvent mapping allows for fast analysis of a protein for potential binding sites and their druggability. Recent advances in genomics, systems biology and interactomics provide a multitude of potential targets for drug development and solvent mapping can provide useful information to help prioritize targets for drug discovery projects. Here, we review various approaches to computational solvent mapping, highlight some key advances and provide our opinion on future directions in the field.
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ISSN:1756-8919
1756-8927
DOI:10.4155/fmc.14.155