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Chemical Biology & Drug Design|June 20, 2008
Concept of combinatorial de novo design of drug-like molecules by particle swarm optimizationMarkus Hartenfeller, Ewgenij Proschak, Andreas Schüller, et al.Proteins|July 12, 2008
Prediction of turn types in protein structure by machine-learning classifiersMichael Meissner, Oliver Koch, Gerhard Klebe, et al.Journal of Cheminformatics|August 28, 2023
Practical guidelines for the use of gradient boosting for molecular property predictionDavide Boldini, Francesca Grisoni, Daniel Kuhn, et al.Angewandte Chemie (International Ed. in English)|May 13, 2025
Deep Supramolecular Language Processing for Co-Crystal PredictionRebecca Birolo, Rıza Özçelik, Andrea Aramini, et al.Nanoscale Advances|April 14, 2023
Identification of fluorescently-barcoded nanoparticles using machine learningAna Ortiz-Perez, Cristina Izquierdo-Lozano, Rens Meijers, et al.Journal of Chemical Information and Modeling|February 25, 2021
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance AssessmentJosé Jiménez-Luna, Miha Skalic, Nils Weskamp, et al.Future Medicinal Chemistry|March 7, 2017
Active learning for computational chemogenomicsDaniel Reker, Petra Schneider, Gisbert Schneider, et al.Scientific Data|June 7, 2022
QMugs, quantum mechanical properties of drug-like moleculesClemens Isert, Kenneth Atz, José Jiménez-Luna, et al.Journal of Proteome Research|October 2, 2010
Self-organizing fuzzy graphs for structure-based comparison of protein pocketsFelix Reisen, Martin Weisel, Jan M Kriegl, et al.Journal of Chemical Information and Modeling|November 28, 2006
Impact of conformational flexibility on three-dimensional similarity searching using correlation vectorsSteffen Renner, Christof H Schwab, Johann Gasteiger, et al.Pageof 34