title: Computational solvent mapping in structure-based drug design.
abstract: 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.
authors.affiliation: Acpharis, 160 North Mill Street, Holliston, MA, USA.
authors.forename: David R
authors.initials: DR
authors.lastname: Hall
authors.forename: Istvan J
authors.initials: IJ
authors.lastname: Enyedy
mesh_terms: D015195:Drug Design; D006801:Humans; D008024:Ligands; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009010:Monte Carlo Method; D012997:Solvents / Q000737:chemistry
chemical_list: D008024:Ligands; D012997:Solvents