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

ABSTRACT: 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

SUBMITTER: Hsin KY 

PROVIDER: S-EPMC3013767 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature