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:
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆64Updated 3 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- ☆38Updated 4 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆33Updated last year
- Molecular vectorization and batch generation☆50Updated 4 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- ☆28Updated 3 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆31Updated last year
- ☆28Updated 2 years ago
- ☆73Updated 5 years ago
- ☆54Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- Recursion's molecular foundation model☆64Updated 6 months ago
- Antibody-Antigen Docking and Affinity Benchmark☆75Updated 5 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 4 years ago
- ☆80Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- ☆56Updated last year
- ☆21Updated 2 years ago