High-throughput molecular docking with multiple targets and ligands using Vina series engines
☆33Sep 9, 2020Updated 5 years ago
Alternatives and similar repositories for dockit
Users that are interested in dockit are comparing it to the libraries listed below
Sorting:
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 5 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- ☆14Jun 4, 2021Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Feb 1, 2025Updated last year
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 3 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Mar 6, 2025Updated 11 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 4 years ago
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆119Jun 6, 2019Updated 6 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Aug 1, 2022Updated 3 years ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Constant pH simulation with OpenMM☆18Mar 26, 2025Updated 11 months ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 2 years ago
- A Python library for structural cheminformatics☆104Nov 18, 2025Updated 3 months ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- Open source library to work with molecular systems☆13Feb 17, 2026Updated 2 weeks ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- ☆28Aug 24, 2023Updated 2 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Oct 22, 2025Updated 4 months ago
- ☆42Apr 21, 2022Updated 3 years ago