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Combinatorial Chemistry & High Throughput Screening

Editor-in-Chief

ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Ligand.Info Small-Molecule Meta-Database

Author(s): Marcin von Grotthuss, Grzegorz Koczyk, Jakub Pas, Lucjan S. Wyrwicz and Leszek Rychlewski

Volume 7 , Issue 8 , 2004

Page: [757 - 761] Pages: 5

DOI: 10.2174/1386207043328265

Price: $65

Abstract

Ligand.Info is a compilation of various publicly available databases of small molecules. The total size of the Meta-Database is over 1 million entries. The compound records contain calculated threedimensional coordinates and sometimes information about biological activity. Some molecules have information about FDA drug approving status or about anti-HIV activity. Meta-Database can be downloaded from the http: / / Ligand.Info web page. The database can also be screened using a Java-based tool. The tool can interactively cluster sets of molecules on the user side and automatically download similar molecules from the server. The application requires the Java Runtime Environment 1.4 or higher, which can be automatically downloaded from Sun Microsystems or Apple Computer and installed during the first use of Ligand.Info on desktop systems, which support Java (Ms Windows, Mac OS, Solaris, and Linux). The Ligand.Info Meta- Database can be used for virtual high-throughput screening of new potential drugs. Presented examples showed that using a known antiviral drug as query the system was able to find others antiviral drugs and inhibitors.

Keywords: small-molecule, meta-database, ligand.Info, virtual screening, drug design


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