gfzhou / OpenVSLinks
Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
☆56Updated 7 months ago
Alternatives and similar repositories for OpenVS
Users that are interested in OpenVS are comparing it to the libraries listed below
Sorting:
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆66Updated this week
- Fully automated high-throughput MD pipeline☆64Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- ☆43Updated 4 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆61Updated last month
- Molecular Dynamics for Experimentalists☆62Updated last week
- ☆49Updated 2 weeks ago
- ☆29Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 5 months ago
- ☆41Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆36Updated 3 weeks ago
- ☆37Updated 4 months ago
- ProtFlow Implementation of the RiffDiff pipeline to design enzymes from theozymes.☆33Updated last week
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated last week
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 3 weeks ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated 2 weeks ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆93Updated 4 months ago
- GRACE: Generative Renaissance in Artificial Computational Enzyme Design☆18Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Official repository of GENzyme☆53Updated 8 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- A universal structure-directed lead optimization☆45Updated 4 months ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆18Updated 5 months ago
- ☆32Updated 4 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆34Updated last month
- HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles☆62Updated last month
- Modelling protein conformational landscape with Alphafold☆51Updated 2 weeks ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆67Updated 4 months ago