ACS Fall 2006—ACD/Labs' Activities Schedule
Exhibiton Hall
Booth #513
Monday, September 11th–Wednesday, September 14th
Moscone Convention Center, South Halls B&C
Oral Presentations
Active Algorithm Training—A Key to Accurate Physicochemical Predictions Applied to Lead Optimization
Abstract:
Is there a price to be paid for the application of inaccurate predictions? Training is much easier than you may think. As a result of the additive-constitutive fragmental approach taken by ACD/Labs for physicochemical property prediction, the software offers algorithm training tools for pKa, logP, logD, and, most recently, solubility. Accuracy Extender and System Training allow chemists to utilize in-house knowledge from experimental measurements to improve predictions for proprietary/novel compounds. In turn, improved accuracy of prediction can have a major impact on the use of these values. In this presentation, we shall be discussing the details of algorithm training and illustrating the effective application of predictors in ACD/Structure Design Suite. This software tool rapidly identifies appropriate structural modifications for optimization of physicochemical properties and select ADME parameters of compounds in the lead optimization process.
Time and Place:
Tuesday, September 12, 2006 at 4:15 PM,
Moscone Convention Center-Room 228/230
(Division of Computers in Chemistry)
Using Pharmaceuticals to Teach Chemistry: Educational Innovations for Majors and Non-Majors
Abstract:
One of the common complaints we hear from educators attempting to teach physical chemistry is that it takes a long time for students, both undergraduate and graduate, to get a feeling for a compound's physicochemical parameters. The next gap in understanding then comes with students attempting to apply this knowledge in a "common sense" manner for problem solving, and then finally for rational drug design. This talk will outline some of the ways educators have applied physicochemical property prediction software to help students get a sense of the physicochemical properties for a compound, and how to apply multiple physicochemical parameters to problem solving.
Time and Place:
Tuesday, September 12, 2006 at 10:25 AM
Marriott-Salon A1
(Division of Chemical Education)
Novel Approach to Lead Optimization Based on Physicochemical Properties
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