In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening von Sieg, Jochen, Flachsenberg, Florian, Rarey, Matthias

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DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment von VOLKAMER, Andrea, KUHN, Daniel, RIPPMANN, Friedrich, RAREY, Matthias

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Combining Global and Local Measures for Structure-Based Druggability Predictions von Volkamer, Andrea, Kuhn, Daniel, Grombacher, Thomas, Rippmann, Friedrich, Rarey, Matthias

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ProteinsPlus: interactive analysis of protein–ligand binding interfaces von Schöning-Stierand, Katrin, Diedrich, Konrad, Fährrolfes, Rainer, Flachsenberg, Florian, Meyder, Agnes, Nittinger, Eva, Steinegger, Ruben, Rarey, Matthias

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Exploration of Ultralarge Compound Collections for Drug Discovery von Warr, Wendy A, Nicklaus, Marc C, Nicolaou, Christos A, Rarey, Matthias

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ProteinsPlus: a web portal for structure analysis of macromolecules von Fährrolfes, Rainer, Bietz, Stefan, Flachsenberg, Florian, Meyder, Agnes, Nittinger, Eva, Otto, Thomas, Volkamer, Andrea, Rarey, Matthias

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Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets von Volkamer, Andrea, Griewel, Axel, Grombacher, Thomas, Rarey, Matthias

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Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X‑ray Structures von Meyder, Agnes, Nittinger, Eva, Lange, Gudrun, Klein, Robert, Rarey, Matthias

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Benchmarking Commercial Conformer Ensemble Generators von Friedrich, Nils-Ole, de Bruyn Kops, Christina, Flachsenberg, Florian, Sommer, Kai, Rarey, Matthias, Kirchmair, Johannes

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Conformator: A Novel Method for the Generation of Conformer Ensembles von Friedrich, Nils-Ole, Flachsenberg, Florian, Meyder, Agnes, Sommer, Kai, Kirchmair, Johannes, Rarey, Matthias

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On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces von Degen, Jörg, Wegscheid-Gerlach, Christof, Zaliani, Andrea, Rarey, Matthias

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Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide von Schärfer, Christin, Schulz-Gasch, Tanja, Ehrlich, Hans-Christian, Guba, Wolfgang, Rarey, Matthias, Stahl, Martin

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Feasibility of Active Machine Learning for Multiclass Compound Classification von Lang, Tobias, Flachsenberg, Florian, von Luxburg, Ulrike, Rarey, Matthias

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Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking von Kramer, Bernd, Rarey, Matthias, Lengauer, Thomas

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Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening von Schomburg, Karen T, Bietz, Stefan, Briem, Hans, Henzler, Angela M, Urbaczek, Sascha, Rarey, Matthias

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From Modeling to Medicinal Chemistry: Automatic Generation of Two-Dimensional Complex Diagrams von Stierand, Katrin, Rarey, Matthias

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School of cheminformatics in Latin America von Gonzalez-Ponce, Karla, Horta Andrade, Carolina, Hunter, Fiona, Kirchmair, Johannes, Martinez-Mayorga, Karina, Medina-Franco, José L., Rarey, Matthias, Tropsha, Alexander, Varnek, Alexandre, Zdrazil, Barbara

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Searching similar local 3D micro-environments in protein structure databases with MicroMiner von Sieg, Jochen, Rarey, Matthias

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TFD: Torsion Fingerprints As a New Measure To Compare Small Molecule Conformations von Schulz-Gasch, Tanja, Schärfer, Christin, Guba, Wolfgang, Rarey, Matthias

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A Fast Flexible Docking Method using an Incremental Construction Algorithm von Rarey, Matthias, Kramer, Bernd, Lengauer, Thomas, Klebe, Gerhard

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