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

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

   Sammanfattning : 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. LÄS MER