GreatChenLab / Deep-B3Links
A multi-model framework for blood-brain barrier permeability discovery
☆16Updated 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:
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ☆33Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- MGA☆43Updated 4 years ago
- ☆26Updated 2 years ago
- ☆20Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆41Updated last year
- Accurate ADMET Prediction with XGBoost☆36Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆25Updated last year
- ☆26Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆42Updated 8 months ago
- ☆36Updated 3 months ago
- ☆26Updated 2 years ago
- ☆28Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆13Updated last year
- ☆15Updated 3 years ago
- ☆26Updated 5 years ago
- ☆17Updated 2 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Deep Neural Virtual Screening (DENVIS)☆14Updated 2 years ago
- ☆24Updated 10 months ago