Paper Info
Title
Recent advances in computer-aided drug design.
Abstract
Modern drug discovery is characterized by the production of vast quantities of compounds and the need to examine these huge libraries in short periods of time. The need to store, manage and analyze these rapidly increasing resources has given rise to the field known as computer-aided drug design (CADD). CADD represents computational methods and resources that are used to facilitate the design and discovery of new therapeutic solutions. Digital repositories, containing detailed information on drugs and other useful compounds, are goldmines for the study of chemical reactions capabilities. Design libraries, with the potential to generate molecular variants in their entirety, allow the selection and sampling of chemical compounds with diverse characteristics. Fold recognition, for studying sequence-structure homology between protein sequences and structures, are helpful for inferring binding sites and molecular functions. Virtual screening, the in silico analog of high-throughput screening, offers great promise for systematic evaluation of huge chemical libraries to identify potential lead candidates that can be synthesized and tested. In this article, we present an overview of the most important data sources and computational methods for the discovery of new molecular entities. The workflow of the entire virtual screening campaign is discussed, from data collection through to post-screening analysis.
Year
DOI
Venue
2009
10.1093/bib/bbp023
BRIEFINGS IN BIOINFORMATICS
Keywords
Field
DocType
computer-aided drug design,virtual screening,computational modeling
Compound management,Drug discovery,Biology,Computer-aided,Computer Aided Design,Threading (protein sequence),Bioinformatics,Virtual screening,Workflow,In silico
Journal
Volume
Issue
ISSN
10
5
1467-5463
Citations 
PageRank 
References 
17
0.95
57
Authors
3
Name
Order
Citations
PageRank
Chun Meng Song1381.32
Shen Jean Lim2702.48
Joo Chuan Tong31829.00