proteochemometrics topic

Write reproducible code for getting and processing ChEMBL

cthoyt

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

PaccMann

Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808

PaccMann

HyperPCM: Robust task-conditioned modeling of drug-target interactions

ml-jku

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

CDDLeiden

PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction

PaccMann