Agnes Meyder

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We developed a cheminformatics pipeline for the fully automated selection and extraction of high-quality protein-bound ligand conformations from X-ray structural data. The pipeline evaluates the validity and accuracy of the 3D structures of small molecules according to multiple criteria, including their fit to the electron density and their physicochemical(More)
The Torsion Library contains hundreds of rules for small molecule conformations which have been derived from the Cambridge Structural Database (CSD) and are curated by molecular design experts. The torsion rules are encoded as SMARTS patterns and categorize rotatable bonds via a traffic light coloring scheme. We have systematically revised all torsion rules(More)
Head Mounted Displays (HMDs) are a flexible and small-sized alternative to projection screens as a visualization device on motion simulators. However, only few HMDs on the market feature a wide field of view (FoV) combined with a low weight. Among these, the xSight 6123 HMD from Sensics, with a horizontal FoV of 118 ∘ and a weight of 400 g, is a(More)
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