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Identification of hot spots within druggable binding regions by computational solvent mapping of proteins

Journal of Medicinal Chemistry, ISSN: 0022-2623, Vol: 50, Issue: 6, Page: 1231-1240
2007
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Article Description

Here we apply the computational solvent mapping (CS-Map) algorithm toward the in silico identification of hot spots, that is, regions of protein binding sites that are major contributors to the binding energy and, hence, are prime targets in drug design. The CS-Map algorithm, developed for binding site characterization, moves small organic functional groups around the protein surface and determines their most energetically favorable binding positions. The utility of CS-Map algorithm toward the prediction of hot spot regions in druggable binding pockets is illustrated by three test systems: (1) renin aspartic protease, (2) a set of previously characterized druggable proteins, and (3) E. coli ketopantoate reductase. In each of the three studies, existing literature was used to verify our results. Based on our analyses, we conclude that the information provided by CS-Map can contribute substantially to the identification of hot spots, a necessary predecessor of fragment-based drug discovery efforts. © 2007 American Chemical Society.

Bibliographic Details

Landon, Melissa R; Lancia, David R; Yu, Jessamin; Thiel, Spencer C; Vajda, Sandor

American Chemical Society (ACS)

Biochemistry, Genetics and Molecular Biology; Pharmacology, Toxicology and Pharmaceutics

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