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The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted...
A new machine vision method is presented to detect micro tubes with colored solutions or undissolved compounds in solvents on screening plates used in drug discovery. The method presented herein takes an image of a 96 tubes micro tube rack as input. After applying edge detection on the input image, the circles that characterize the borders of the micro tubes are detected via shape matching. A gradient...
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