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Journal of Chemical Information and Modeling|July 19, 2011
Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targetsMichael Bieler, Ralf Heilker, Herbert Köppen, et al.Chimia|December 2, 2014
Coping with polypharmacology by computational medicinal chemistryGisbert Schneider, Daniel Reker, Tiago Rodrigues, et al.Future Medicinal Chemistry|October 24, 2012
Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitorsVolker Hähnke, Nickolay Todoroff, Tiago Rodrigues, et al.RSC Advances|February 5, 2024
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learningClemens Isert, Kenneth Atz, Sereina Riniker, et al.Journal of Computational Chemistry|May 23, 2007
Shapelets: possibilities and limitations of shape-based virtual screeningEwgenij Proschak, Matthias Rupp, Swetlana Derksen, et al.Nature Chemistry|May 25, 2016
Counting on natural products for drug designTiago Rodrigues, Daniel Reker, Petra Schneider, et al.Journal of Cheminformatics|January 12, 2021
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energiesChristoph A Bauer, Gisbert Schneider, Andreas H GöllerChemmedchem|March 22, 2017
Site of Metabolism Prediction Based on ab initio Derived Atom RepresentationsArndt R Finkelmann, Andreas H Göller, Gisbert SchneiderJournal of Computational Chemistry|February 18, 2011
Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searchingVolker Hähnke, Alexander Klenner, Friedrich Rippmann, et al.Molecular Informatics|November 27, 2018
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor StrengthsChristoph A Bauer, Gisbert Schneider, Andreas H GöllerPageof 34