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Journal of Chemical Information and Modeling|July 9, 2025
Generative Deep Learning for de Novo Drug Design─A Chemical Space OdysseyRıza Özçelik, Helena Brinkmann, Emanuele Criscuolo, et al.Chemical Communications (Cambridge, England)|September 11, 2025
Enhancing deep chemical reaction prediction with advanced chirality and fragment representationFabrizio Mastrolorito, Fulvio Ciriaco, Orazio Nicolotti, et al.Integrated Environmental Assessment and Management|March 2, 2019
Predictive models in ecotoxicology: Bridging the gap between scientific progress and regulatory applicability-Remarks and research needsMarco Vighi, Alpar Barsi, Andreas Focks, et al.Journal of Chemical Information and Modeling|June 26, 2025
Scaffold Hopping with Generative Reinforcement LearningLuke Rossen, Finton Sirockin, Nadine Schneider, et al.International Journal of Molecular Sciences|June 14, 2016
In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9Serena Nembri, Francesca Grisoni, Viviana Consonni, et al.Future Medicinal Chemistry|March 24, 2011
Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target predictionGisbert Schneider, Yusuf Tanrikulu, Petra SchneiderJournal of Computational Chemistry|March 7, 2009
Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approachesMatthias Rupp, Petra Schneider, Gisbert SchneiderMolecular Diversity|December 23, 2004
Impact of different software implementations on the performance of the Maxmin method for diverse subset selectionMichael Schmuker, Alireza Givehchi, Gisbert SchneiderJournal of Computational Chemistry|January 21, 2010
Protein-protein docking by shape-complementarity and property matchingTim Geppert, Ewgenij Proschak, Gisbert SchneiderCurrent Opinion in Structural Biology|February 26, 2023
Structure-based drug design with geometric deep learningClemens Isert, Kenneth Atz, Gisbert SchneiderPageof 34