GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
☆70Nov 22, 2025Updated 3 months ago
Alternatives and similar repositories for PocketVina
Users that are interested in PocketVina are comparing it to the libraries listed below
Sorting:
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Sep 19, 2025Updated 5 months ago
- ☆28Oct 15, 2024Updated last year
- Web application for protein-ligand binding sites analysis and visualization☆20Dec 27, 2025Updated 2 months ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆32Feb 12, 2026Updated 3 weeks ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆16Jun 14, 2024Updated last year
- ☆61Feb 4, 2026Updated last month
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 8 months ago
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆50Updated this week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆233Sep 29, 2025Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Nov 19, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 1, 2026Updated last week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆170Feb 6, 2026Updated last month
- Clusters protein chains based on CA distance difference☆16Feb 4, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 25, 2026Updated last week
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN☆27Updated this week
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 11 months ago
- ☆32Mar 19, 2023Updated 2 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆147Updated this week
- Modelling protein conformational landscape with Alphafold☆56Aug 29, 2025Updated 6 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆22Feb 27, 2026Updated last week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Mar 10, 2025Updated 11 months ago
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆15May 19, 2025Updated 9 months ago
- ☆22Apr 20, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- Generate Simple Pharmacophore Models with RDKit☆43Feb 27, 2026Updated last week
- Toolkit for alphafold3 input and output files☆97Mar 1, 2026Updated last week
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆149Oct 1, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ChemBERTa-3 Repo☆43Jan 9, 2026Updated 2 months ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆30Feb 24, 2025Updated last year