Papers matching “molecular machine learning” 52
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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 -
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
Martin Šícho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J. M. Béquignon, Gerard J. P. van Westen
40citations -
Computational Characterization of Membrane Proteins as Anticancer Targets: Current Challenges and Opportunities2024 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access
Marina Gorostiola González, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
3citations -
Prediction of Sustainability Related Properties: Data Science Methods with Incorporated Prior Knowledge2020 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Computer Science Computational Drug Discovery Methods
Gulnara Shavalieva, Pietro Postacchini, Stavros Papadokonstantakis
0citations -
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration2025 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuß, Gerard J. P. van Westen, Djork-Arné Clevert
0citations -
A Structure-Based Platform for Predicting Chemical-Induced Parkinson’s Disease2026 Chemical Research in Toxicology article Computer Science Computational Drug Discovery Methods Open access
Linde Schoenmaker, Emmelie van der Veer, Daan A. Jiskoot, Olivier J. M. Béquignon, Gerard J. P. van Westen, Willem Jespers
0citations -
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