Detailed Information

Cited 0 time in webofscience Cited 39 time in scopus
Metadata Downloads

Optimization of high throughput virtual screening by combining shape-matching and docking methods

Authors
Lee, Hui SunChoi, JiwonKufareva, IrinaAbagyan, RubenFilikov, AntonYang, YoungYoon, Sukjoon
Issue Date
Mar-2008
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.48, no.3, pp.489 - 497
Journal Title
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume
48
Number
3
Start Page
489
End Page
497
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/14315
DOI
10.1021/ci700376c
ISSN
1549-9596
Abstract
Receptor flexibility is a critical issue in structure-based virtual screening methods. Although a multiple-receptor conformation docking is an efficient way to account for receptor flexibility, it is still too slow for large molecular libraries. It was reported that a fast ligand-centric, shape-based virtual screening was more consistent for hit enrichment than a typical single-receptor conformation docking. Thus, we designed a "distributed docking" method that improves virtual high throughput screening by combining a shape-matching method with a multiple-receptor conformation docking. Database compounds are classified in advance based on shape similarities to one of the crystal ligands complexed with the target protein. This classification enables us to pick the appropriate receptor conformation for a single-receptor conformation docking of a given compound, thereby avoiding time-consuming multiple docking. In particular, this approach utilizes cross-docking scores of known ligands to all available receptor structures in order to optimize the algorithm. The present virtual screening method was tested for reidentification of known PPAR gamma and p38 MAP kinase active compounds. We demonstrate that this method improves the enrichment while maintaining the computation speed of a typical single-receptor conformation docking.
Files in This Item
Go to Link
Appears in
Collections
이과대학 > 생명시스템학부 > 1. Journal Articles

qrcode

Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.

Related Researcher

Researcher Yang, Young photo

Yang, Young
이과대학 (생명시스템학부)
Read more

Altmetrics

Total Views & Downloads

BROWSE