molecular-docking topic

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.

AngelRuizMoreno

AutoDock for GPUs and other accelerators

ccsb-scripps

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

MolecularAI

pythonic interface to virtual screening software

coleygroup

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

filipsPL

MolecularAI

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

radifar

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Thinklab-SJTU

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 Gi...

rxdock

LABODOCK: A Colab-Based Molecular Docking Tools

RyanZR