e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design
Émilie Pihan, Lionel Colliandre, Jean‐François Guichou, Dominique Douguet · Bioinformatics · 2012
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. Contact: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online.