Failed Experiment ReportOpen accessComputer Science
DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning
Xuhan Liu, Kai Ye, Herman van Vlijmen et al. · 2023 · Journal of Cheminformatics
Abstract Rational drug design often starts from specific scaffolds to which side chains/substituents are added or modified due to the large drug-like chemical space available to search for novel drug-like molecules. With the rapid growth of deep learning in drug discovery, a variety of effective approaches have been developed for de novo drug design. In previous work we proposed a method named DrugEx , which can be applied in polypharmacology based on multi-objective deep reinforcement learning. However, the previous version is trained under fixed objectives and does not allow users to input a