proteochemometrics

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.

Hybrid Uncertainty Quantification for Bioactivity Assessment

My personal website, served at https://cthoyt.com

Applied Pharmaceutical Bioinformatics course labs in Jupyter: unsupervised learning, supervised learning, and proteochemometrics with reproducible Python workflows.