Blar i Department of Chemistry på forfatter "Meyder, Agnes"
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Conformator: A Novel Method for the Generation of Conformer Ensembles
Friedrich, Nils-Ole; Flachsenberg, Florian; Meyder, Agnes; Sommer, Kai; Kirchmair, Johannes; Rarey, Matthias (Journal article; Peer reviewed, 2019)Computer-aided drug design methods such as docking, pharmacophore searching, 3D database searching, and the creation of 3D-QSAR models need conformational ensembles to handle the flexibility of small molecules. Here, we ...