Aachen papers per year
Papers 20
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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 cited by 1 patent
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
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
Lakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, Paula Torren-Peraire, Ola Engkvist, Samuel Genheden
55citations -
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 -
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, +7 more
29citations -
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
Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider
27citations -
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Martin Šícho, Yorick J. van Aalst, Mirjam C. W. Huizenga, Darcy N. R. Reynolds, Sohvi Luukkonen, +5 more
15citations -
Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids2025 Journal of Cheminformatics article Chemistry Mass Spectrometry Techniques and Applications Open access
Sarah Szwarc, Adriano Rutz, Kyungha Lee, Yassine M. Mejri, Olivier Bonnet, Hazrina Hazni, +18 more
7citations -
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more
6citations -
Towards the design of artificial sensing materials via quantum-informed explainable AI2026 Journal of Cheminformatics article Materials Science Machine Learning in Materials Science Open access
Li Chen, Leonardo Rafael Medrano Sandonas, Shirong Huang, Alexander Croy, Gianaurelio Cuniberti
2citations -
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
20 results
Most active Aachen authors
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Gerard J. P. van Westen 6,624 citations overall12 papers
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Adriaan P. IJzerman 28,835 citations overall5 papers
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Willem Jespers 1,899 citations overall5 papers
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Martin Šícho 902 citations overall4 papers
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Remco L. van den Broek 88 citations overall4 papers
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Herman van Vlijmen 6,170 citations overall3 papers
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Xuhan Liu 948 citations overall3 papers
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Olivier J. M. Béquignon 272 citations overall3 papers
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Alexander Mitsos 10,876 citations overall2 papers
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Kai O. Leonhard 4,437 citations overall2 papers
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Linde Schoenmaker 1,732 citations overall2 papers
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Jan G. Rittig 770 citations overall2 papers
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Marina Gorostiola González 634 citations overall2 papers
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Sohvi Luukkonen 391 citations overall2 papers
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Thomas Nevolianis 195 citations overall2 papers