Role of predictive ADME and toxicity modeling in drug discovery

COMP 187

Alan G.E. Wilson, Pharmacia, 800N Lindbergh Blvd, St. Louis, MO 63167
Toxicity and ADME/PK issues remain important hurdles in reducing drug candidate failure and improving productivity. This has strengthened the importance of early screening for ADME/PK and toxicity properties. An increasingly important component of this screening strategy is the use of computer–based predictive models (in silico). Global and local (quantitative and qualitative) models are being applied to library design, to help prioritize synthetic programs, and to identify structural features which may contribute to undesired effects. Searchable databases and database engines are available for data storage and retrieval. Predictive modeling, in conjunction with other screening technologies, has the potential to significantly impact the drug discovery paradigm. This presentation will discuss the current status of in silico systems for ADME and toxicity prediction and present examples of the application of ADME and toxicity prediction. In addition, the future challenges and opportunities on in silico prediction will be discussed.