jamesgleave / DeepDockingGUILinks
☆37Updated 3 years ago
Alternatives and similar repositories for DeepDockingGUI
Users that are interested in DeepDockingGUI are comparing it to the libraries listed below
Sorting:
- ☆52Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- ☆19Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- ☆60Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆143Updated this week
- ☆28Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- ☆41Updated 10 months ago
- ☆54Updated 8 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆101Updated 11 months ago
- ☆62Updated 4 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- ☆33Updated 3 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆57Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Kinase-focused fragment library☆67Updated last week
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- ☆30Updated 2 years ago