GreatChenLab / Deep-B3Links
A multi-model framework for blood-brain barrier permeability discovery
☆17Updated 3 years ago
Alternatives and similar repositories for Deep-B3
Users that are interested in Deep-B3 are comparing it to the libraries listed below
Sorting:
- MGA☆44Updated 5 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- ☆17Updated 5 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆32Updated last year
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated last year
- ☆28Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Smash molecule and obtain significant fragments☆20Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- ☆28Updated 2 years ago
- ☆57Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 5 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆52Updated 3 years ago
- ☆37Updated 2 years ago
- ☆17Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Updated last year
- ☆22Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers☆15Updated 2 years ago