Predicting Properties of Small Molecules with Kernel-Based Machine Learning Methods

Klaus-Robert Müller
Technische Universität Berlin

After briefly introducing the necessary Machine Learning ingredients, I will show several case studies where prediction methods have been successfully applied to chemical end points such as toxicity, water solubility, metabolic stabilty, PPAR-gamma activation.

Presentation (PDF File)

Back to Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space