AAPS Annual Meeting and Exposition 2008
November 17–19, 2008
Georgia World Congress Center
Altanta, GA, USA
Conference Details
Booth # 917
Poster Schedule
Thursday, November 20, 2008
Time: 8:00 AM–12:00 PM
Location: Exhibit Hall
Poster #: R6091
TITLE: Innovative Approaches to Physicochemical Prediction-the Interrelationship between LogP, pKa, LogD, and Solubility Prediction
Greg Pearl, Eduard A. Kolovanov, and Karim Kassam
Abstract: Is there a price to be paid for the application of inaccurate predictions?
ACD/Labs' physicochemical property predictions are based on an additive-constitutive fragmental approach and therefore offer some unique advantages. As will be outlined in the presentation, this approach offers the capability to easily increase the prediction accuracy of specific classes of compounds by training the algorithms with experimentally measured pKa, logD, and now solubility data. Moreover this approach has allowed the development of a unique software tool utilized in lead optimization to rapidly identify structural modifications that are expected to give analogs with improved physicochemical properties for better bioavailability.
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