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FINDSITE(comb): A threading/structure-based, proteomic-scale virtual ligand screening approach
| Venue: | J. Chem. Inf. Model. 2013 |
| Citations: | 5 - 2 self |
BibTeX
@ARTICLE{Zhou_findsite(comb):a,
author = {Hongyi Zhou and Jeffrey Skolnick},
title = {FINDSITE(comb): A threading/structure-based, proteomic-scale virtual ligand screening approach},
journal = {J. Chem. Inf. Model. 2013},
year = {},
pages = {230--240}
}
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Abstract
ABSTRACT: Virtual ligand screening is an integral part of the modern drug discovery process. Traditional ligand-based, virtual screening approaches are fast but require a set of structurally diverse ligands known to bind to the target. Traditional structure-based approaches require high-resolution target protein structures and are computationally demanding. In contrast, the recently developed threading/structure-based FINDSITE-based approaches have the advantage that they are as fast as traditional ligand-based approaches and yet overcome the limitations of traditional ligand- or structure-based approaches. These new methods can use predicted low-resolution structures and infer the likelihood of a ligand binding to a target by utilizing ligand information excised from the target’s remote or close homologous proteins and/or libraries of ligand binding databases. Here, we develop an improved version of FINDSITE, FINDSITEfilt, that filters out false positive ligands in threading identified templates by a better binding site detection
Keyphrases
proteomic-scale virtual ligand improved version virtual screening approach new method predicted low-resolution structure binding site detection ligand binding high-resolution target protein structure integral part ligand binding database traditional ligand-based approach structurally diverse ligand ligand information target remote homologous protein traditional structure-based approach structure-based findsite-based approach modern drug discovery process virtual ligand screening structure-based approach traditional ligand false positive ligand
