Improving the workflow and accuracy of in silico ADME/Tox prediction


Gregory M. Banik and Michelle D'Souza. Informatics Division, Sadtler Software & Databases, Bio-Rad Laboratories, 3316 Spring Garden Street, Philadelphia, PA 19104-2596
In silico ADME/Tox prediction can shorten the research-to-market cycle and eliminate wasted effort in pharmaceutical R&D through the identification and evaluation of possible problems with a potential lead compounds. This presentation will demonstrate how drug discovery professionals can generate ADME/Tox profiles for potential lead compounds and accelerate lead generation with: simultaneous side-by-side prediction of multiple properties, consensus predictions using multiple models for more accurate results, validation tools to verify models, seamless data mining, and an integrated toolset for improved workflow. This session will also demonstrate how the software can be used not only as an evaluation tool for assessing fundamental ADME/Tox parameters, but also as an informatics system for mining, managing, searching, and communicating the knowledge obtained from such assessments.

Advances in Virtual High-Throughput Screening
1:30 PM-5:00 PM, Wednesday, August 25, 2004 Pennsylvania Convention Center -- 110A&B, Oral

8:00 PM-10:00 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- Hall D, Sci-Mix

Division of Chemical Information

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004