SwissBioIsostere is a knowledgebase that provides information on more than 4.5 million molecular
substructural replacements extracted from literature and that are useful for compound optimization in
drug design. It provides a tool for replacements for a single substructure (e.g. an amide group) or a
particular substructure of interest (e.g. carboxylic acid vs tetrazole).
Applications
- Chose the right replacement for a structure known to lead to side-effects while keeping the desired
activity of the compound
- Get bioactivity information about a particular replacement
Key features
- Very rapid query (1 sec to 1 min) based on a modified version of the Hussain and Rea algorithm (JCIM
2010)
- High-confidence results mined from the ChEMBL database that has been filtered to keep only clearly
annotated information
- Extensive list of all published replacements for each substructure of interest (up to three
attachment points)
- Clear results presentation with possibility to filter and aggregate the data on different levels
- Easy data exportation via a copy to the clipboard or download of a csv-file
- Provided additional information: observed frequency, activity difference distribution, success-based
score, and chemical similarity between the fragments.
Literature
Wirth, M., Zoete, V., Michielin, O., and Sauer, W.:
SwissBioisostere: a database of molecular replacements for ligand design, Nucleic Acids Research (2013)
41 (D1), D1137-D1143. (PDF)
Licensing
SwissBioisostere
is developed and copyrighted by SIB Swiss Institute of Bioinformatics and its
exclusive commercial representative GeneBio.
Access is free for non-commercial use. Access by commercial entities is subject to the licensing conditions outlined in the GeneBio License
Agreement (PDF).
Please contact us for further details.
