Glinttsd / Vina-GPU-CUDALinks
A CUDA implementation of Vina-GPU
☆29Updated 2 years ago
Alternatives and similar repositories for Vina-GPU-CUDA
Users that are interested in Vina-GPU-CUDA are comparing it to the libraries listed below
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆94Updated 6 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 2 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- ☆39Updated 5 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 5 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 5 months ago
- ☆50Updated 9 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 weeks ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆115Updated 10 months ago
- ☆37Updated 2 years ago
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆52Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 9 months ago
- De novo drug design with deep interactome learning☆38Updated 3 months ago
- ☆30Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆51Updated 4 months ago
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆86Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆54Updated 4 months ago
- ☆46Updated 6 months ago
- ☆17Updated 5 months ago