Papers matching “multi-objective optimization” in Computational Drug Discovery Methods 19
Not finding it? Sign in to also search OpenAlex live.
-
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
Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
118citations -
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 -
In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman
37citations -
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 -
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
19 results