LLNL / FAST
Fusion models for Atomic and molecular STructures (FAST)
☆89Updated last year
Related projects ⓘ
Alternatives and complementary repositories for FAST
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Code for "Protein Docking Model Evaluation by Graph Neural Networks"☆58Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 6 months ago
- Speed virtual screening by 50X☆88Updated last year
- Database of Interacting Protein Structures (DIPS)☆95Updated 9 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- ☆117Updated 2 years ago
- 3D_Molecular_Generation☆79Updated last year
- ☆76Updated 9 months ago
- ☆77Updated 8 months ago
- ☆36Updated 3 years ago
- Diffusion model based protein-ligand flexible docking method☆91Updated 3 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆77Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- a novel DTA predition method using graph neural network☆70Updated last year
- ☆20Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆56Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- ☆43Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆56Updated 8 months ago
- ☆105Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- ☆37Updated 4 years ago
- ☆45Updated 2 years ago
- Antibody-Antigen Docking and Affinity Benchmark☆66Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year