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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses2022 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
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DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
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A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics2021 ACS Pharmacology & Translational Science article Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
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Stratification and prediction of drug synergy based on target functional similarity2020 npj Systems Biology and Applications article Computer Science Computational Drug Discovery Methods Open access
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Physical pooling functions in graph neural networks for molecular property prediction2023 Computers & Chemical Engineering article Computer Science Computational Drug Discovery Methods Open access
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AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
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QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
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The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access
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Predicting patient response with models trained on cell lines and patient-derived xenografts by nonlinear transfer learning2021 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access
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DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
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Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells2020 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access
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In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
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Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans2024 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access
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QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
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Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
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TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson2022 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
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Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease2021 Scientific Reports article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
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