5 results found Sort:

cthoyt
chembl-downloader cthoyt
11
67
mit
4
Write reproducible code for getting and processing ChEMBL
chembl python toxicology chemometrics pharmacology chemogenomics bioinformatics cheminformatics machine-learning proteochemometrics reproducible-research
Created 2021-07-27
113 commits to main branch, last one 9 months ago
CDDLeiden
PCMol CDDLeiden
3
48
mit
6
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
alphafold drug-discovery cheminformatics proteochemometrics de-novo-drug-design protein-language-models chemical-language-models
Created 2024-01-23
33 commits to main branch, last one 6 days ago
PaccMann
paccmann_predictor PaccMann
18
46
mit
4
PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction
pytorch deep-learning drug-interaction drug-sensitivity pharmacogenomics proteochemometrics
Created 2019-11-01
99 commits to master branch, last one 5 months ago
ml-jku
hyper-dti ml-jku
5
36
mit
8
HyperPCM: Robust task-conditioned modeling of drug-target interactions
pytorch deep-learning hypernetworks drug-discovery proteochemometrics drug-target-interactions
Created 2022-06-29
75 commits to main branch, last one about a month ago
PaccMann
paccmann_kinase_binding_residues PaccMann
6
35
mit
4
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
knn kinases active-sites machine-learning proteochemometrics protein-ligand-interactions
Created 2021-07-19
15 commits to master branch, last one 2 years ago