BioinformaticsJournal of CheminformaticsPeer-reviewed
DeepGraphMol, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
Yash Khemchandani, Steve O’Hagan, Soumitra Samanta…·Douglas Bruce Kell
This paper introduces DeepGraphMol, a method using graph convolution and reinforcement learning to generate molecules with desired properties, such as binding to dopamine transporters while avoiding norepinephrine binding.
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