gfzhou / OpenVS
Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
☆45Updated last month
Alternatives and similar repositories for OpenVS:
Users that are interested in OpenVS are comparing it to the libraries listed below
- Automate MD associated calculations☆54Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆38Updated 8 months ago
- Small_molecule_binder_design_use_pseudocycles☆16Updated last month
- ☆44Updated 2 weeks ago
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆14Updated last week
- PyDock Tutorial☆30Updated 6 years ago
- Modelling protein conformational landscape with Alphafold☆37Updated last week
- Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protei…☆35Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆20Updated this week
- HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles☆44Updated 3 weeks ago
- Extension of ThermoMPNN for double mutant predictions☆19Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last month
- scripts to find PBD structures for cancer driver proteins☆29Updated this week
- ☆72Updated 8 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 5 months ago
- ☆56Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆53Updated this week
- ☆41Updated 4 months ago
- ☆33Updated 9 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆24Updated this week
- ☆12Updated 3 years ago
- Molecular Dynamics for Experimentalists☆39Updated this week
- ☆37Updated last year
- ☆85Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆20Updated last month
- Efficient manipulation of protein structures in Python☆50Updated 2 months ago
- Official repository of GENzyme☆40Updated last month
- ☆13Updated 2 years ago