Available Technology
Deductive Estimation of Risk from Existing Knowledge (DEREK) software
Technology:
Software
Markets Addressed
In DEREK, potentially toxic substructures are identified by matching patterns of atoms and bonds in the rule base to the target molecule. Each possible toxophore is then further evaluated by "reading" from the rule base a list of scope and limitations questions written in CHMTRN, a special chemical English language. The answers to these questions are used by DEREK to decide whether the toxophore should be shown to the user or disregarded.
Innovations and Advantages
The computer program DEREK is designed to assist chemists and toxicologists in predicting likely areas of possible toxicological risk for new compounds, based on an analysis of their chemical structures. DEREK is derived from the LHASA program for computer-assisted synthetic analysis (see 375/Corey), which has been under development at Harvard and various other universities for more than 25 years.
Like LHASA, DEREK bases its communication with the user exclusively on a graphical interface. The program accepts as input a "target" (the molecule to be analyzed) drawn in the language of structural formulae that is common to all organic chemists. DEREK scans a "rule base" of substructures which are known to have adverse toxicological properties, looking for matches to substructures in the target molecule. "Hits" in the rule base are shown to the user on a graphical display and summarized in tabular form for hardcopy output.
Additional Information
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Inventor(s):
Corey, Elias J.
Long, Alan
Categories:
For further information, please contact:
Gwen Miner, Director of Business Development
(617) 495-3067
Reference Harvard Case #0673