Search Results - RepositoryStats

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 8 months ago

PCMol CDDLeiden

2

38

mit

5

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

Created 2024-01-23

31 commits to main branch, last one 6 months ago

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 about a year ago

hyper-dti ml-jku

5

34

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

73 commits to main branch, last one 5 months ago