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Nucleic Acids Research Advance Access originally published online on May 8, 2009
Nucleic Acids Research 2009 37(Web Server issue):W504-W509; doi:10.1093/nar/gkp324
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Nucleic Acids Research, 2009, Vol. 37, No. suppl_2 W504-W509
© 2009 The Author(s)
This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/2.0/uk/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

Articles

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

O. Sperandio1,2, M. Petitjean3 and P. Tuffery1,4,*

1MTi, INSERM UMR-S973, 2CDithem, Université Paris Diderot - Paris 7, F75013, Paris, 3CEA/DSV/iBiTec-S/SB2SM (CNRS URA 2096), Gif-sur-Yvette and 4RPBS, Université Paris Diderot-Paris 7, F75013, Paris, France

*To whom correspondence should be addressed. Tel: +331 57 27 83 74; Fax: +331 57 27 83 72; Email: pierre.tuffery{at}univ-paris-diderot.fr

Received January 30, 2009. Revised April 8, 2009. Accepted April 19, 2009.

The wwLigCSRre web server performs ligand-based screening using a 3D molecular similarity engine. Its aim is to provide an online versatile facility to assist the exploration of the chemical similarity of families of compounds, or to propose some scaffold hopping from a query compound. The service allows the user to screen several chemically diversified focused banks, such as Kinase-, CNS-, GPCR-, Ion-channel-, Antibacterial-, Anticancer- and Analgesic-focused libraries. The server also provides the possibility to screen the DrugBank and DSSTOX/Carcinogenic compounds databases. User banks can also been downloaded. The 3D similarity search combines both geometrical (3D) and physicochemical information. Starting from one 3D ligand molecule as query, the screening of such databases can lead to unraveled compound scaffold as hits or help to optimize previously identified hit molecules in a SAR (Structure activity relationship) project. wwLigCSRre can be accessed at http://bioserv.rpbs.univ-paris-diderot.fr/wwLigCSRre.html.


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