CLEVER: Pipeline for designing in silico chemical libraries

Advances in virtual screening have created new channels for expediting the process of discovering novel drugs. Of particular relevance and interest are in silico techniques that enable the enumeration of combinatorial chemical libraries, generation of 3D coordinates and assessment of their propensit...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular graphics & modelling 2009-01, Vol.27 (5), p.578-583
Main Authors: Song, Chun Meng, Bernardo, Paul H., Chai, Christina L.L., Tong, Joo Chuan
Format: Article
Language:English
Subjects:
Algorithms
Chemistry
Chemoinformatics
Combinatorial Chemistry Techniques - instrumentation
Combinatorial Chemistry Techniques - methods
Compound analysis
Computer Graphics
Drug Design
Indonesia
Markush technique
Molecular Structure
Small Molecule Libraries
Software
Software Design
Structure-Activity Relationship
Technology, Pharmaceutical - instrumentation
Technology, Pharmaceutical - methods
User-Computer Interface
Virtual combinatorial library
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Advances in virtual screening have created new channels for expediting the process of discovering novel drugs. Of particular relevance and interest are in silico techniques that enable the enumeration of combinatorial chemical libraries, generation of 3D coordinates and assessment of their propensity for drug-likeness. In a bid to provide an integrated pipeline that encompasses the common components functional for designing, managing and analyzing combinatorial chemical libraries, we describe a platform-independent, standalone Java application entitled CLEVER (Chemical Library Editing, Visualizing and Enumerating Resource). CLEVER supports chemical library creation and manipulation, combinatorial chemical library enumeration using user-specified chemical components, chemical format conversion and visualization, as well as chemical compounds analysis and filtration with respect to drug-likeness, lead-likeness and fragment-likeness based on the physicochemical properties computed from the derived molecules. Also provided is an integrated property-based graphing component that visually depicts the diversity, coverage and distribution of selected compound collections. When deployed in conjunction with large-scale virtual screening campaigns, CLEVER can offer insights into what chemical compounds to synthesize, and more importantly, what not to synthesize. The software is available at http://datam.i2r.a-star.edu.sg/clever/.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2008.09.009