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EDinburgh
University
LIgand
Selection
System
(EDULISS)
is a relational database system for data mining small molecules.
Currently the number of commercially available compounds is over 5 million. 3D coordinates for each molecule are stored for each molecule calculated in a single low energy conformation.
Over 1,500 topological, geometric, physicochemical and toxicological descriptors are calculated for each compound(DRAGON). The descriptors can be used interactively to select subgroups of the database and also to provide profiling information.
Of the 5 million compounds in the database some 3.9 million fit the Lipinski 'rule of 5'. 3.4 million fit the Oprea lead-like criteria. The more stringent Astex Rule of 3 is met by 520,000 compounds. Statistical profile of some general descriptors are shown in the following figure.
 Tutorial
How to cite:(Full Text)
EDULISS: a small-molecule database with data-mining andpharmacophore searching capabilities
Kun-Yi Hsin; Hugh P. Morgan; Steven R. Shave; Andrew C. Hinton; PaulTaylor; Malcolm D. Walkinshaw
Nucleic Acids Research 2010; doi: 10.1093/nar/gkq878
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