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Chemmedchem|April 4, 2008
Towards an integrated description of hydrogen bonding and dehydration: decreasing false positives in virtual screening with the HYDE scoring functionIngo Reulecke, Gudrun Lange, Jürgen Albrecht, et al.Journal of Chemical Information and Modeling|May 25, 2019
Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection AnalysisEmanuel S R Ehmki, Robert Schmidt, Farina Ohm, et al.Journal of Chemical Information and Modeling|February 10, 2026
Guiding Similarity Search in Chemical Fragment Spaces with Weighted FingerprintsJustin Lübbers, Malte Schokolowski, Uta Lessel, et al.Journal of Chemical Information and Modeling|October 6, 2017
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray StructuresAgnes Meyder, Eva Nittinger, Gudrun Lange, et al.Journal of Computer-Aided Molecular Design|August 28, 2016
mRAISE: an alternative algorithmic approach to ligand-based virtual screeningMathias M von Behren, Stefan Bietz, Eva Nittinger, et al.Current Opinion in Structural Biology|April 5, 2023
Navigating large chemical spaces in early-phase drug discoveryMalte Korn, Christiane Ehrt, Fiorella Ruggiu, et al.Journal of Chemical Information and Modeling|November 27, 2012
Reading PDB: perception of molecules from 3D atomic coordinatesSascha Urbaczek, Adrian Kolodzik, Inken Groth, et al.Journal of Computer-Aided Molecular Design|December 28, 2012
A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring functionNadine Schneider, Gudrun Lange, Sally Hindle, et al.Journal of Chemical Information and Modeling|March 28, 2006
Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategiesAndreas Kämper, Joannis Apostolakis, Matthias Rarey, et al.Journal of Computer-Aided Molecular Design|September 17, 2011
De novo design by pharmacophore-based searches in fragment spacesTobias Lippert, Tanja Schulz-Gasch, Olivier Roche, et al.Pageof 15