November 6 - 10, 2005, AAPS Annual Meeting and Exposition, Nashville, TN, USA

Innovative Approaches to Physicochemical Prediction - the Interrelationship Between logP, pK_a, logD, and Solubility Prediction

Eduard A. Kolovanov, Karim Kassam

Abstract

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 pK_a, 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 analogues with improved physicochemical properties for better bioavailability.

Download the presentation in MS PowerPoint (1.46 Mb ZIP file) or Adobe Acrobat format (1.06 Mb PDF file).

Relevant Products/Product Lines: LogD, LogD Sol Suite, LogD Suite, LogP DB, Solubility DB, Structure Design Suite