LLNL / FASTLinks
Fusion models for Atomic and molecular STructures (FAST)
☆92Updated 2 years ago
Alternatives and similar repositories for FAST
Users that are interested in FAST are comparing it to the libraries listed below
Sorting:
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- ☆78Updated last year
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- ☆37Updated 4 years ago
- ☆133Updated 3 years ago
- ☆88Updated last year
- Ligand Binding Site detection using Deep Learning☆110Updated 7 months ago
- ☆56Updated last year
- ☆38Updated 4 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- ☆28Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆22Updated 4 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆58Updated 4 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Integrated physics-based and ligand-based modeling.☆67Updated last month
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆64Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Speed virtual screening by 50X☆97Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 2 months ago
- ☆45Updated 4 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- 3D_Molecular_Generation☆100Updated last year
- Database of Interacting Protein Structures (DIPS)☆102Updated last year