Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification.

ABSTRACT: One of the initial steps of modern drug discovery is the identification of small organic molecules able to inhibit a target macromolecule of therapeutic interest. A small proportion of these hits are further developed into lead compounds, which in turn may ultimately lead to a marketed drug. A commonly used screening protocol used for this task is high-throughput screening (HTS). However, the performance of HTS against antibacterial targets has generally been unsatisfactory, with high costs and low rates of hit identification. Here, we present a novel computational methodology that is able to identify a high proportion of structurally diverse inhibitors by searching unusually large molecular databases in a time-, cost- and resource-efficient manner. This virtual screening methodology was t

SUBMITTER: Ballester PJ 

PROVIDER: S-EPMC3481598 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature