AutoDock for GPUs and other accelerators
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Updated
Aug 7, 2024 - C
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
📐 Symmetry-corrected RMSD in Python
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
A Consensus Docking Plugin for PyMOL
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
LABODOCK: A Colab-Based Molecular Docking Tools
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Flexible Artificial Intelligence Docking
drugdesign.org source of truth
Python package to facilitate the use of popular docking software
A molecular docking pipeline for the drug database against SARS-CoV2
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
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