970 million druglike small molecules for virtual screening in the chemical universe database GDB-13

Lorenz C Blum; Jean-Louis Reymond

doi:10.1021/ja902302h

970 million druglike small molecules for virtual screening in the chemical universe database GDB-13

J Am Chem Soc. 2009 Jul 1;131(25):8732-3. doi: 10.1021/ja902302h.

Authors

Lorenz C Blum¹, Jean-Louis Reymond

Affiliation

¹ Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland.

PMID: 19505099
DOI: 10.1021/ja902302h

Abstract

GDB-13 enumerates small organic molecules containing up to 13 atoms of C, N, O, S, and Cl following simple chemical stability and synthetic feasibility rules. With 977,468,314 structures, GDB-13 is the largest publicly available small organic molecule database to date.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms
Databases, Factual*
Drug Design
Molecular Structure
Pharmaceutical Preparations / chemistry*
Small Molecule Libraries / chemistry*

Substances

Pharmaceutical Preparations
Small Molecule Libraries