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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 -
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
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