Write reproducible code for getting and processing ChEMBL
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction
Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889
HyperPCM: Robust task-conditioned modeling of drug-target interactions
Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808
Predicts the dissociation coefficients between drug-protein (target) pairs using molecular fingerprints and physicochemical protein properties.
My personal website, served at https://cthoyt.com
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