期刊
JOURNAL OF COMPUTATIONAL BIOLOGY
卷 15, 期 3, 页码 231-240出版社
MARY ANN LIEBERT, INC
DOI: 10.1089/cmb.2007.0178
关键词
computational molecular biology; drug design; protein structure
类别
资金
- NIGMS NIH HHS [R01 GM071872, R01 GM071872-03, 5R01GM071872-03] Funding Source: Medline
With the increasing wealth of structural information available for human pathogens, it is now becoming possible to leverage that information to aid in rational selection of targets for inhibitor discovery. We present a methodology for assessing the drugability of all small-molecule binding pockets in a pathogen. Our approach incorporates accurate pocket identification, sequence conservation with a similar organism, sequence conservation with the host, and structure resolution. This novel method is applied to 21 structures from the malarial parasite Plasmodium falciparum. Based on our survey of the structural genome, we selected enoyl-acyl carrier protein reductase (ENR) as a promising candidate for virtual screening based inhibitor discovery.
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