cadd-synthetic / GASALinks
Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
☆23Updated 2 years ago
Alternatives and similar repositories for GASA
Users that are interested in GASA are comparing it to the libraries listed below
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆22Updated 2 years ago
- ☆27Updated 2 years ago
- ☆18Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 3 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- ☆28Updated last year
- ☆29Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- ☆11Updated 4 years ago
- ☆22Updated 11 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆17Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- ☆17Updated 2 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆14Updated 3 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year