There are 10 repositories under molecular-docking topic.
AutoDock for GPUs and other accelerators
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
pythonic interface to virtual screening software
A Consensus Docking Plugin for PyMOL
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
drugdesign.org source of truth
A curated list of awesome Molecular Modeling And Drug Discovery 🔥
GPCRs modeling and docking with python
Molecular docking scripts for virtual screening studies
Create customized voxel representations of protein-ligand complexes using GPU.
PrimaryOdors.org molecular docker.
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
📡 Biodasturchi blog website
LaTeX Bachelor's Thesis
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
QSAR models and data used for MAO-A and MAO-B virtual screening.
Bachelor thesis
Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer