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Bioinformatics. 2012 Jun 1;28(11):1540-1. doi: 10.1093/bioinformatics/bts186. Epub 2012 Apr 26.

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design.

Author information

1
Institut de Pharmacologie Moléculaire et Cellulaire, CNRS UMR7275, Université Nice-Sophia Antipolis, 660 route des lucioles, Valbonne, France.

Abstract

MOTIVATION:

In the drug discovery field, new uses for old drugs, selective optimization of side activities and fragment-based drug design (FBDD) have proved to be successful alternatives to high-throughput screening. e-Drug3D is a database of 3D chemical structures of drugs that provides several collections of ready-to-screen SD files of drugs and commercial drug fragments. They are natural inputs in studies dedicated to drug repurposing and FBDD.

AVAILABILITY:

e-Drug3D collections are freely available at http://chemoinfo.ipmc.cnrs.fr/e-drug3d.html either for download or for direct in silico web-based screenings.

PMID:
22539672
DOI:
10.1093/bioinformatics/bts186
[Indexed for MEDLINE]

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