Interactive tools for risk reduction and efficiency improvements in medicinal chemistry.
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 web-browser 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.
Brogle
Kevin C
KC
Purdue Pharma, L.P., Department of Computational, Combinatorial and Medicinal Chemistry, 6 Cedar Brook Drive, Cranbury, NJ 08512, USA.
Lin
Cindy
C
Blake
Paul R
PR
D000284:Administration, Oral; D001682:Biological Availability; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D020650:Combinatorial Chemistry Techniques; D003205:Computing Methodologies; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D012984:Software