dariagrechishnikova / molecule_structure_generationLinks
☆45Updated 4 years ago
Alternatives and similar repositories for molecule_structure_generation
Users that are interested in molecule_structure_generation are comparing it to the libraries listed below
Sorting:
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆43Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 4 years ago
- ☆62Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- ☆38Updated 4 years ago
- ☆52Updated last year
- Recursion's molecular foundation model☆59Updated 4 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- Speed virtual screening by 50X☆96Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- ☆72Updated 5 years ago
- ☆45Updated 3 years ago
- ☆77Updated last year
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆66Updated 3 weeks ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Accurate ADMET Prediction with XGBoost☆39Updated 2 years ago
- ☆39Updated 4 years ago
- ☆30Updated last year
- ☆52Updated 2 years ago
- ☆21Updated 3 years ago
- ☆33Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year