Journal of Cheminformatics
Pinned Loading
Repositories
- MIE_QSAR Public Forked from DGadaleta88/MIE_QSAR
Quantitative structure–activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00917-x)
jcheminform/MIE_QSAR’s past year of commit activity - LBS-comparison Public Forked from bartongroup/LBS-comparison
Comparative evaluation of methods for the prediction of protein–ligand binding sites (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00923-z)
jcheminform/LBS-comparison’s past year of commit activity - graph-nps-for-mols Public Forked from mgarort/graph-nps-for-mols
Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00904-2)
jcheminform/graph-nps-for-mols’s past year of commit activity - Meta-GTNRP Public Forked from ltorres97/Meta-GTNRP
Combining graph neural networks and transformers for few-shot nuclear receptor binding activity prediction (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00902-4)
jcheminform/Meta-GTNRP’s past year of commit activity - CAPS_Rare-Modes-of-action Public Forked from PANABC-INFO/CAPS_Rare-Modes-of-action
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00901-5)
jcheminform/CAPS_Rare-Modes-of-action’s past year of commit activity - Solubility_ML Public Forked from Christine-Allen-Lab/Solubility_ML
Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00911-3)
jcheminform/Solubility_ML’s past year of commit activity - buildamol Public Forked from NoahHenrikKleinschmidt/buildamol
BuildAMol: a versatile Python toolkit for fragment-based molecular design (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00900-6)
jcheminform/buildamol’s past year of commit activity - CLAPE-SMB Public Forked from JueWangTHU/CLAPE-SMB
Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00920-2)
jcheminform/CLAPE-SMB’s past year of commit activity - Large-Scale-Pocket-Tunnel-Annotation Public Forked from Faranehhad/Large-Scale-Pocket-Tunnel-Annotation
Large-scale Annotation of Biochemically Relevant Pockets and Tunnels in Cognate Enzyme-Ligand Complexes (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00907-z)
jcheminform/Large-Scale-Pocket-Tunnel-Annotation’s past year of commit activity - molcomplib Public Forked from sergsb/molcomplib
MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models (https://jcheminf.biomedcentral.com/articles/10.1186/s13321-024-00888-z)
jcheminform/molcomplib’s past year of commit activity
People
This organization has no public members. You must be a member to see who’s a part of this organization.
Top languages
Loading…
Most used topics
Loading…