GreatChenLab / Deep-B3
A multi-model framework for blood-brain barrier permeability discovery
☆17Updated 2 years ago
Alternatives and similar repositories for Deep-B3:
Users that are interested in Deep-B3 are comparing it to the libraries listed below
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- ☆26Updated 2 years ago
- MGA☆42Updated 4 years ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated 11 months ago
- DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers☆13Updated last year
- DeepCDA☆14Updated 5 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆32Updated 2 years ago
- ☆34Updated last year
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆14Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆15Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆16Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- a method for CPI and DTA prediction☆10Updated 2 years ago
- ☆24Updated 9 months ago
- ☆15Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆14Updated 2 years ago
- ☆22Updated 8 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆11Updated last year
- Prediction of Absolute Ligand-Protein Binding Affinity☆5Updated 3 years ago
- a multi-property optimization method.☆32Updated 4 months ago
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- ☆25Updated 5 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year