andriusbern / vinaGPULinks
Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU
☆15Updated last year
Alternatives and similar repositories for vinaGPU
Users that are interested in vinaGPU are comparing it to the libraries listed below
Sorting:
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆33Updated last year
- ☆52Updated 2 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- ☆63Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆78Updated last year
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 11 months ago
- ☆30Updated last year
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Updated 3 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- ☆38Updated 4 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆63Updated 4 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆81Updated 4 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- Official repository for the Deep Docking protocol☆122Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 3 weeks ago
- Calculation of interatomic interactions in molecular structures☆82Updated 3 years ago
- ☆79Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 4 months ago
- Easy to get started with molecular dynamics simulation.☆62Updated 5 months ago