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Nucleic Acids Res. 2013 Jan;41(Database issue):D1137-43. doi: 10.1093/nar/gks1059. Epub 2012 Nov 17.

SwissBioisostere: a database of molecular replacements for ligand design.

Author information

1
Computational Chemistry, Merck Serono S.A., Chemin des Mines, 9, CH-1202 Geneva.

Abstract

The SwissBioisostere database (http://www.swissbioisostere.ch) contains information on molecular replacements and their performance in biochemical assays. It is meant to provide researchers in drug discovery projects with ideas for bioisosteric modifications of their current lead molecule, as well as to give interested scientists access to the details on particular molecular replacements. As of August 2012, the database contains 21,293,355 datapoints corresponding to 5,586,462 unique replacements that have been measured in 35,039 assays against 1948 molecular targets representing 30 target classes. The accessible data were created through detection of matched molecular pairs and mining bioactivity data in the ChEMBL database. The SwissBioisostere database is hosted by the Swiss Institute of Bioinformatics and available via a web-based interface.

PMID:
23161688
PMCID:
PMC3531158
DOI:
10.1093/nar/gks1059
[Indexed for MEDLINE]
Free PMC Article

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