New Method for the Assessment of All Drug-like Pockets Across a Structural Genome

Overview

Journal J Comput Biol

Specialties Biology
Molecular Biology

Date 2008 Mar 13

PMID 18333758

Citations 9

Authors

George Nicola

Colin A Smith

Ruben Abagyan

Affiliations

Soon will be listed here.

Abstract

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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