LLNL / FASTLinks
Fusion models for Atomic and molecular STructures (FAST)
☆91Updated last year
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☆66Updated 3 months ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- ☆126Updated 2 years ago
- a novel DTA predition method using graph neural network☆74Updated last year
- ☆106Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆101Updated last year
- ☆78Updated last year
- Code for "Protein Docking Model Evaluation by Graph Neural Networks"☆59Updated 2 years ago
- ☆38Updated 4 years ago
- Diffusion model based protein-ligand flexible docking method☆106Updated 7 months ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- ☆90Updated 2 years ago
- Antibody-Antigen Docking and Affinity Benchmark☆71Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- ☆57Updated 2 years ago
- ☆21Updated 3 years ago
- ☆73Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆40Updated last year
- ☆46Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆56Updated last year
- ☆62Updated 2 years ago
- ☆44Updated last year
- ☆64Updated 2 weeks ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆62Updated 3 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆28Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 5 months ago