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2011

EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities

8 years 1 months ago
EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities
We present the relational database EDULISS (EDinburgh University Ligand Selection System), which stores structural, physicochemical and pharmacophoric properties of small molecules. The database comprises a collection of over 4 million commercially available compounds from 28 different suppliers. A user-friendly web-based interface for EDULISS (available at http://eduliss .bch.ed.ac.uk/) has been established providing a number of data-mining possibilities. For each compound a single 3D conformer is stored along with over 1600 calculated descriptor values (molecular properties). A very efficient method for unique compound recognition, especially for a large scale database, is demonstrated by making use of small subgroups of the descriptors. Many of the shape and distance descriptors are held as pre-calculated bit strings permitting fast and efficient similarity and pharmacophore searches which can be used to identify families of related compounds for biological testing. Two ligand sear...
Kun-Yi Hsin, Hugh P. Morgan, Steven R. Shave, Andr
Added 16 Sep 2011
Updated 16 Sep 2011
Type Journal
Year 2011
Where NAR
Authors Kun-Yi Hsin, Hugh P. Morgan, Steven R. Shave, Andrew C. Hinton, Paul Taylor, Malcolm D. Walkinshaw
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