Topics › Physical Sciences › Computer Science › Computational Theory and Mathematics
Computational Drug Discovery Methods Sign in to save
Papers per year
Papers 267
Open in paper search →-
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Bregje W. Brinkmann, Ankush Singhal, G. J. A. Sevink, Lisette Neeft, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Computer Science Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
7citations -
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more
6citations -
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Gabriela Moisescu-Pareja, Oleksandr Dymov, Samuel Maddrell-Mander, +26 more
6citations -
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 -
Toward target 2035: EUbOPEN - a public–private partnership to enable & unlock biology in the open2024 RSC Medicinal Chemistry article Computer Science Computational Drug Discovery Methods Open access
Claudia Tredup, Suzanne Z. Ackloo, Hartmut Beck, Peter J. Brown, Alex N. Bullock, Alessio Ciulli, +28 more
6citations -
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuß, Igor V. Tetko
6citations -
ALK and ERBB2 Protein Inhibition is Involved in the Prevention of Lung Cancer Development by Vincamine2023 Anti-Cancer Agents in Medicinal Chemistry article Computer Science Computational Drug Discovery Methods
Aarti Verma, Poonam Yadav, Sonu Rajput, Saloni Verma, Sahil Arora, Raj Kumar, +3 more
5citations -
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
5citations -
Multi-objective synthesis planning by means of Monte Carlo Tree search2025 Artificial Intelligence in the Life Sciences article Computer Science Computational Drug Discovery Methods Open access
Helen Lai, Christos C. Kannas, Alan Kai Hassen, Emma Granqvist, Annie M. Westerlund, Djork-Arné Clevert, +2 more
5citations -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
4citations -
IMI European Lead Factory — democratizing access to high-throughput screening2021 Nature Reviews Drug Discovery article Computer Science Computational Drug Discovery Methods Open access
Philip S. Jones, Sylviane Boucharens, Stuart P. McElroy, Angus J. Morrison, Saman Honarnejad, Stan van Boeckel, +58 more
4citations -
Drug combination prediction for cancer treatment using disease-specific drug response profiles and single-cell transcriptional signatures2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Daniel Osorio, Parastoo Shahrouzi, Xavier Tekpli, Vessela Nedelcheva Kristensen, Marieke L. Kuijjer
4citations
Most active Aachen authors
-
Gerard J. P. van Westen 6,624 citations overall80 papers
-
Willem Jespers 1,899 citations overall32 papers
-
Giulia Rossetti 3,028 citations overall27 papers
-
Adriaan P. IJzerman 28,835 citations overall25 papers
-
Olivier J. M. Béquignon 272 citations overall20 papers
-
Paolo Carloni 15,200 citations overall19 papers
-
Martin Šícho 902 citations overall16 papers
-
Laura H. Heitman 7,065 citations overall15 papers
-
Mike Preuß 8,407 citations overall14 papers
-
Linde Schoenmaker 1,732 citations overall14 papers
-
Jan G. Rittig 770 citations overall14 papers
-
Alan Kai Hassen 154 citations overall14 papers
-
Alexander Mitsos 10,876 citations overall13 papers
-
Remco L. van den Broek 88 citations overall13 papers
-
Marina Gorostiola González 634 citations overall12 papers