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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
Ctibor Škuta, Isidro Cortés‐Ciriano, Wim Dehaen, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, +1 more
50citations -
Cross-comparison of state of the art neuromorphological simulators on modern CPUs and GPUs using the Brain Scaffold Builder2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Parallel Computing and Optimization Techniques Open access
Robin De Schepper, Nora Abi Akar, Thorsten Hater, B. F. B. Huisman, Egidio Ugo D'Angelo, Abigail Morrison, +1 more
2citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Reproducibility Archive for Explainable Machine Learning Integrating Quantum Mechanical Descriptors and Matched Molecular Pair Analysis for Scaffold-Generalizable Discovery of Soluble Epoxide Hydrolase Inhibitors.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Dileep Kumar, Ajwin Joseph Martin, Maria Grishina, Mohd Shahbaaz
0citations -
Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators2026 Journal of Cheminformatics erratum Computer Science Computational Drug Discovery Methods Open access
Valeriia Fil, Remco L. van den Broek, Martin Šícho, Ivan Čmelo, M. Isabel Agea, Willem Jespers, +2 more
0citations -
Open-Source Intelligent Tutoring System for Programming Exercises in Engineering Education; v1.0.12026 RWTH Publications (RWTH Aachen) software Computer Science Intelligent Tutoring Systems and Adaptive Learning Open access
Robert Helmut Walter Göllinger, Jens Daniel Simon Ahlers, Sebastian Stemmler
0citations -
Einführung in die Datenauswertung mit Python im physikalischen Praktikum für Lehramt- und Nebenfachstudierende2024 PhyDid B - Didaktik der Physik - Beiträge zur DPG-Frühjahrstagung article Computer Science Teaching and Learning Programming Open access
Maximilian Kühlkamp, Ralf Detemple, Dominik Dorsel, H. Heinke
0citations -
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen
12citations -
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization2025 Nature Communications article Computer Science Computational Drug Discovery Methods Open access
David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more
9citations