September 23 - 24, 2003, Obernai, France, ACD/Labs European Users' Meeting

Measuring and Predicting in PhysChem: Achieving Accuracy and Throughput

Robert S. DeWitte, Daria Jouravleva

Abstract

Is there a contradiction or a complementary relationship between experiments and computer-assisted predictions?

Our answer is: a synergistic effect can be achieved when measurement and computation are linked together to increase productivity and throughput in a modern pharmaceutical or chemical lab. In our opinion, quality measurement is almost always better than most sophisticated computations. However, for an efficient R&D operation, it is important to consider that:

• Prediction is a result of the study of measured values;
• There are times when the cost savings (or time savings) of prediction over measurement justify the additional uncertainty; and
• There are times when measuring just isn't feasible.

The presentation will explore a best practice for the synergistic interplay of measurements and prediction in the pursuit of throughput and accuracy.

Download the presentation in MS PowerPoint (2763 kb ZIP file) or Adobe Acrobat format (2038 kb PDF file).

Relevant Products/Product Lines: PhysChem, pKa, LogP, LogD Suite, Solubility

Relevant Solution: Medicinal Chemistry