proteochemometrics

There are 2 repositories under proteochemometrics topic.

chembl-downloader
cthoyt / chembl-downloader
Write reproducible code for getting and processing ChEMBL
reproducible-research chembl python cheminformatics toxicology chemogenomics chemometrics pharmacology proteochemometrics bioinformatics machine-learning
Language:Jupyter Notebook 63
paccmann_predictor
PaccMann / paccmann_predictor
PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction
drug-interaction drug-sensitivity pharmacogenomics deep-learning pytorch proteochemometrics
Language:Python 39
PaccMann / paccmann_kinase_binding_residues
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
kinases protein-ligand-interactions active-sites machine-learning proteochemometrics knn
Language:Python 35
ml-jku / hyper-dti
HyperPCM: Robust task-conditioned modeling of drug-target interactions
deep-learning drug-discovery drug-target-interactions hypernetworks proteochemometrics pytorch
Language:Python 31
PaccMann / paccmann_sarscov2
Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808
sars-cov-2 drug-discovery de-novo-drug-design deep-learning proteochemometrics computer-aided-synthesis-planning accelerated-discovery
18
Brendan-P-Moore / BindingAffinity
Predicts the dissociation coefficients between drug-protein (target) pairs using molecular fingerprints and physicochemical protein properties.
binding-affinity machine-learning proteochemometrics
Language:Jupyter Notebook 5
cthoyt / cthoyt.github.io
My personal website, served at https://cthoyt.com
biological-expression-language machine-learning knowledge-graphs knowledge-graph-embeddings drug-discovery drug-repurposing target-prioritization target-validation biocuration ontologies bioinformatics cheminformatics toxicology wikidata obofoundry deep-learning proteochemometrics utterances drug-synergy artificial-intelligence
Language:HTML 3