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Article Details


Interactive Tools for Risk Reduction and Efficiency Improvements in Medicinal Chemistry

[ Vol. 9 , Issue. 2 ]

Author(s):

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

Abstract:


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.

Keywords:

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

Affiliation:

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



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