Optimal Ligand Descriptor for Pocket Recognition Based on the Beta-Shape

Title
Optimal Ligand Descriptor for Pocket Recognition Based on the Beta-Shape
Author
김재관
Keywords
DRUG DISCOVERY; BINDING-SITES; VORONOI-DIAGRAM; MOLECULAR RECOGNITION; QUASI-TRIANGULATION; PROTEIN SURFACES; DOCKING; CAVITIES; INHIBITORS; COMPLEX
Issue Date
2015-04
Publisher
PUBLIC LIBRARY SCIENCE
Citation
PLOS ONE, v. 10, Page. 1-10
Abstract
Structure-based virtual screening is one of the most important and common computational methods for the identification of predicted hit at the beginning of drug discovery. Pocket recognition and definition is frequently a prerequisite of structure-based virtual screening, reducing the search space of the predicted protein-ligand complex. In this paper, we present an optimal ligand shape descriptor for a pocket recognition algorithm based on the beta-shape, which is a derivative structure of the Voronoi diagram of atoms. We investigate six candidates for a shape descriptor for a ligand using statistical analysis: the minimum enclosing sphere, three measures from the principal component analysis of atoms, the van der Waals volume, and the beta-shape volume. Among them, the van der Waals volume of a ligand is the optimal shape descriptor for pocket recognition and best tunes the pocket recognition algorithm based on the beta-shape for efficient virtual screening. The performance of the proposed algorithm is verified by a benchmark test.
URI
http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0122787http://hdl.handle.net/20.500.11754/23999
ISSN
1932-6203
DOI
10.1371/journal.pone.0122787
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ETC > 연구정보
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