Browsing Bergen Open Research Archive by Author "Bauer, Christoph"
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ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance
Fan, Ningning; Bauer, Christoph; Stork, Conrad; de Bruyn Kops, Christina; Kirchmair, Johannes (Peer reviewed; Journal article, 2019-10)Protein flexibility and solvation pose major challenges to docking algorithms and scoring functions. One established strategy for addressing these challenges is to use multiple protein conformations for docking (all‐against‐all ... -
Skin Doctor: Machine learning models for skin sensitization prediction that provide estimates and indicators of prediction reliability
Wilm, Anke; Stork, Conrad; Bauer, Christoph; Schepky, Andreas; Kühnl, Jochen; Kirchmair, Johannes (Peer reviewed; Journal article, 2019-09-28)The ability to predict the skin sensitization potential of small organic molecules is of high importance to the development and safe application of cosmetics, drugs and pesticides. One of the most widely accepted methods ...