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

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 a...

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Detalles Bibliográficos
Autores principales: Sperandio, O., Petitjean, M., Tuffery, P.
Formato: Texto
Lenguaje:English
Publicado: Oxford University Press 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2703967/
https://www.ncbi.nlm.nih.gov/pubmed/19429687
http://dx.doi.org/10.1093/nar/gkp324
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author Sperandio, O.
Petitjean, M.
Tuffery, P.
author_facet Sperandio, O.
Petitjean, M.
Tuffery, P.
author_sort Sperandio, O.
collection PubMed
description 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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spelling pubmed-27039672009-07-01 wwLigCSRre: a 3D ligand-based server for hit identification and optimization Sperandio, O. Petitjean, M. Tuffery, P. Nucleic Acids Res Articles 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. Oxford University Press 2009-07-01 2009-05-08 /pmc/articles/PMC2703967/ /pubmed/19429687 http://dx.doi.org/10.1093/nar/gkp324 Text en © 2009 The Author(s) http://creativecommons.org/licenses/by-nc/2.0/uk/ 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.
spellingShingle Articles
Sperandio, O.
Petitjean, M.
Tuffery, P.
wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title_full wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title_fullStr wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title_full_unstemmed wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title_short wwLigCSRre: a 3D ligand-based server for hit identification and optimization
title_sort wwligcsrre: a 3d ligand-based server for hit identification and optimization
topic Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2703967/
https://www.ncbi.nlm.nih.gov/pubmed/19429687
http://dx.doi.org/10.1093/nar/gkp324
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