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Interactive Tools for Risk Reduction and Efficiency Improvements in Medicinal Chemistry

[ Vol. 9 , Issue. 2 ]


Kevin C. Brogle, Cindy Lin and Paul R. Blake   Pages 131 - 145 ( 15 )


There are many decisions and risks associated with the design and development of new pharmaceutical agents. To help improve decision-making, and reduce the associated risks - prior to synthesis, we have developed interactive webbrowser tools for: (i) tracking, searching, clustering and categorizing (by reactive moieties) chemical reactants, (ii) interactively assessing risks, either synthetic - based on prior experience, absorption following oral administration - based on rules of 5, or diversity, and (iii) a complete architecture for enumerating, analyzing, submitting and plating large combinatorial or small biased libraries. We believe the implementation of this highly interactive system has given our scientists a competitive advantage by maintaining their focus on the lowest risk, highest quality molecules throughout the research process.


intellectual property (IP), dictate database (DB), IPAQ Transactions, computational techniques, library synthesis


Purdue Pharma, L.P.,Department of Computational, Combinatorial and Medicinal Chemistry, 6Cedar Brook Drive, Cranbury, NJ 08512, USA.

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