Optimizing predictive performance of CASE Ultra expert system models using the applicability domains of individual toxicity alerts.

Abstract excerpt

Fragment based expert system models of toxicological end points are primarily comprised of a set of substructures that are statistically related to the toxic property in question. These special substructures are often referred to as toxicity alerts, toxicophores, or biophores. They are the main building blocks/classifying units of the model, and it is important to define the chemical structural space within which...

Topics

Share this publication in a Topic to start or enrich a Post.

• Share to Aspergillus
• Share to Biological Products