A CHEMBL-OG post, Multi-task neural network on ChEMBL with PyTorch 1.0 and RDKit, by Eloy, from way back in 2019 showed how to use data from ChEMBL to train a multitask neural network for bioactivity prediction – specifically to predict targets where a given molecule might be bioactive. Eloy has links to more info in his […]
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