Search for dissertations about: "automated compound optimization"

Found 1 swedish dissertation containing the words automated compound optimization.

2. 1. Improving Drug Discovery Decision Making using Machine Learning and Graph Theory in QSAR Modeling

   Author : Ernst Ahlberg Helgee; Göteborgs universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; machine-learning; QSAR; descriptor importance; local and global models; method of manufactured solutions; automated compound optimization; drug design;

   Abstract : During the last decade non-linear machine-learning methods have gained popularity among QSAR modelers. The machine-learning algorithms generate highly accurate models at a cost of increased model complexity where simple interpretations, valid in the entire model domain, are rare. READ MORE