DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning
Xuhan Liu; Kai Ye; Herman van Vlijmen; Adriaan P. IJzerman; Gerard J. P. van Westen · 2023 · Journal of Cheminformatics
WASTE classifies this as Failed Experiment Report · AI classification, approximate
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Abstract
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
Abstract by Xuhan Liu; Kai Ye; Herman van Vlijmen; Adriaan P. IJzerman; Gerard J. P. van Westen, Journal of Cheminformatics (2023) — licensed CC BY 4.0.
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Metadata source: OpenAlex · DOI 10.1186/s13321-023-00694-z