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ONRLDB-manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery.

DIR@IMTECH: CSIR-Institute of Microbial Technology

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Title ONRLDB-manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery.
 
Creator Nanduri, Ravikanth
Bhutani, Isha
Somavarapu, Arun Kumar
Mahajan, Sahil
Parkesh, Raman
Gupta, Pawan
 
Subject QR Microbiology
 
Description Orphan nuclear receptors are potential therapeutic targets. The Orphan Nuclear Receptor Ligand Binding Database (ONRLDB) is an interactive, comprehensive and manually curated database of small molecule ligands targeting orphan nuclear receptors. Currently, ONRLDB consists of ∼11 000 ligands, of which ∼6500 are unique. All entries include information for the ligand, such as EC50 and IC50, number of aromatic rings and rotatable bonds, XlogP, hydrogen donor and acceptor count, molecular weight (MW) and structure. ONRLDB is a cross-platform database, where either the cognate small molecule modulators of a receptor or the cognate receptors to a ligand can be searched. The database can be searched using three methods: text search, advanced search or similarity search. Substructure search, cataloguing tools, and clustering tools can be used to perform advanced analysis of the ligand based on chemical similarity fingerprints, hierarchical clustering, binning partition and multidimensional scaling. These tools, together with the Tree function provided, deliver an interactive platform and a comprehensive resource for identification of common and unique scaffolds. As demonstrated, ONRLDB is designed to allow selection of ligands based on various properties and for designing novel ligands or to improve the existing ones.Database URL: http://www.onrldb.org/.
 
Publisher Oxford University press
 
Date 2015
 
Type Article
PeerReviewed
 
Relation http://database.oxfordjournals.org/content/2015/bav112.long
http://crdd.osdd.net/open/1796/
 
Identifier Nanduri, Ravikanth and Bhutani, Isha and Somavarapu, Arun Kumar and Mahajan, Sahil and Parkesh, Raman and Gupta, Pawan (2015) ONRLDB-manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery. Database : the journal of biological databases and curation, 2015. ISSN 1758-0463