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Projects in Awesome Lists tagged with docking

A curated list of projects in awesome lists tagged with docking .

https://github.com/mathuo/dockview

Zero dependency Docking Layout Manager. Supports Vanilla TypeScript, React and Vue.

components dock docking docking-layout docking-library drag drag-and-drop drop javascript layout layout-manager panel react reactjs splitter splitview tabs typescript vue vuejs

Last synced: 29 Dec 2025

https://github.com/gcorso/diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

binding computational-biology diffusion-models docking equivariance machine-learning non-euclidean-geometry score-based-models

Last synced: 12 Apr 2025

https://github.com/gcorso/DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

binding computational-biology diffusion-models docking equivariance machine-learning non-euclidean-geometry score-based-models

Last synced: 30 Mar 2025

https://github.com/mfreiholz/Qt-Advanced-Docking-System

Advanced Docking System for Qt

cpp docking qt qt4 qt5 widget window wtfpl

Last synced: 17 Apr 2025

https://github.com/mfreiholz/qt-advanced-docking-system

Advanced Docking System for Qt

cpp docking qt qt4 qt5 widget window wtfpl

Last synced: 08 Apr 2025

https://github.com/Krypton-Suite/Standard-Toolkit

An update to Component factory's krypton toolkit to support .NET Framework 4.6.2 - 4.8.1 to .NET 8 - 9

componentfactory csharp custom-controls datagrid dll docking dotnet krypton messagebox net-framework nuget palette ribbon tasks theme toolbox toolkit visual-studio winforms workspace

Last synced: 20 Nov 2025

https://github.com/Adanos020/egui_dock

Docking support for egui – an immediate-mode GUI library for Rust

docking egui gui immediate-mode rust rust-crate rust-library tabs

Last synced: 02 Apr 2025

https://github.com/krypton-suite/standard-toolkit

An update to Component factory's krypton toolkit to support .NET Framework 4.6.2 - 4.8.1 to .NET 8 - 9

componentfactory csharp custom-controls datagrid dll docking dotnet krypton messagebox net-framework nuget palette ribbon tasks theme toolbox toolkit visual-studio winforms workspace

Last synced: 14 May 2025

https://github.com/chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

cheminformatics docking drug-design drug-discovery mdanalysis molecular-dynamics rdkit

Last synced: 20 Nov 2025

https://github.com/DeepRank/deeprank

This repository has been integrated in https://github.com/DeepRank/deeprank2

3d-cnn docking protein-protein-interaction pytorch

Last synced: 21 Jul 2025

https://github.com/node-projects/dock-spawn-ts

A TypeScript HTML Docking Framework (fork of dock-spawn)

avalondock dock docking dockspawn float ide typescript visualstudio

Last synced: 06 Apr 2025

https://github.com/pritampanda15/pandadock

PandaDock: A Physics-Based Molecular Docking using Python

docking docking-application flexible gpu molecular physics residues

Last synced: 22 Jun 2025

https://github.com/cch1999/posecheck

Pose checks for 3D Structure-based Drug Design methods

docking drug-design generative-model molecule-generation

Last synced: 03 Mar 2025

https://github.com/carlocamilloni/structural-bioinformatics

This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/ibm3202

docking molecular-dynamics structural-bioinformatics structural-biology structure-prediction teaching-materials

Last synced: 19 Aug 2025

https://github.com/yuto-trd/redocking

Docking UI library for Avalonia like JetBrains IDEs.

avalonia avaloniaui csharp docking

Last synced: 04 Jul 2025

https://github.com/rmeli/gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

deep-learning docking drug-discovery gnina pytorch pytorch-ignite scoring-functions

Last synced: 17 Oct 2025

https://github.com/lmdu/dockey

an integrated tool for molecular docking and virtual screening

docking ligand molecular molecule receptor

Last synced: 07 May 2025

https://github.com/caduandrade/docking_flutter

Docking view for Flutter

dashboard docking flutter layout widget

Last synced: 09 Apr 2025

https://github.com/lokyyn/lucid

A WinForms Control Library with Theming, Docking and custom controls

c-sharp control docking docking-library dotnet library theming windows windows-forms winforms

Last synced: 06 Mar 2026

https://github.com/raad1masum/parrotnav

🛸 An autonomous spacecraft docking system.

docking navigation spacecraft

Last synced: 13 Apr 2025

https://github.com/unixjunkie/ligprep

LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

docking post-processing sbvs

Last synced: 29 Jul 2025

https://github.com/insilichem/gaudiview

UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions

docking molecular-structures ucsf-chimera visualization

Last synced: 25 Apr 2025

https://github.com/prospero1988/autodock_vina_pipeline

This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally

autodock-vina docking docking-library drug-design gui high-throughput-screening ligand-screening p2rank pipeline python3 streamlit user-experience web-interface webbrowserlike

Last synced: 07 Mar 2026

https://github.com/pritampanda15/structify-chemical-structure-converter

Structify is a lightweight and efficient tool for converting chemical structure file formats. Structify simplifies the process of converting between formats commonly used in computational chemistry and molecular docking workflows.

autodock chemicalconverter docking flask mol2 obabel pdb pdbqt sdf vina

Last synced: 17 Oct 2025

https://github.com/nicholas-karr/monitorrotationmemory

Applies monitor rotations to fix sideways laptop docking.

docking persistent-storage screen win32

Last synced: 25 Feb 2026

https://github.com/quantori/scip-dockingfactory-bundle

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.

dask docking drug-discovery hpc molecular-docking python virtual-screening

Last synced: 25 Feb 2025

https://github.com/quantori/scip-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.

docking drug-discovery molecular-docking virtual-screening

Last synced: 25 Feb 2025

https://github.com/glomex/glomex-dialog

A dialog web component that allows docking a video player or putting it in a lightbox

dialog docking web-component

Last synced: 12 Jun 2025

https://github.com/bshoshany/ultradocker

A simple AutoHotkey script for easy docking of windows, aimed primarily at ultrawide monitors.

autohotkey autohotkey-script docking ultrawide-monitors windows

Last synced: 28 Feb 2025

https://github.com/austinv11/haddockrestraints

Simple python script to generate unambiguous/ambiguous distance restraints files for HADDOCK

docking haddock python python3 restraints

Last synced: 01 Mar 2025

https://github.com/unixjunkie/autodock-vina

mirror of vina.scripps.edu/download v1.1.2

autodock-vina docking docking-application sbvs

Last synced: 26 Mar 2025

https://github.com/quantori/scip-dockingfactory

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.

dask docking drug-discovery hpc molecular-docking python virtual-screening

Last synced: 25 Feb 2025

https://github.com/quantori/scip-smina

Smina is fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. This fork of Smina adds changes that allow it to run as a part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 10 Jun 2025

https://github.com/scipion-chem/scipion-chem-autodock

Scipion framework plugin for the use of tools provided by Autodock software suite

autodock docking scipion

Last synced: 17 Jan 2026

https://github.com/amarkar7/autodockvina_batchdocking

A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.

autodock-vina bioinformatics docking molecular-docking openbabel perl rdkit shell virtual-screening

Last synced: 15 Sep 2025

https://github.com/abdes/droidnet

“DroidNet” is a robust suite of sub-projects for WinUI app development, focusing on automation and quality assurance. Its modular architecture makes it a powerful tool for developers working with WinUI and Windows App SDK.

application desktop docking dotnet framework hosting monorepo windows windowsappsdk winui winui3

Last synced: 02 Jan 2026

https://github.com/giatraskon/pten-moleculardynamics-drugdesign

Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.

bioinformatics cadd charmm chembioserver clustering computer-aided-drug-design docking drug-design glide maestro mds molecular-dynamics-simulation namd2 pten qikprop sitemap structural-biology trajectory-analysis virtual-screening vmd

Last synced: 31 Mar 2025

https://github.com/quantori/scip-dockinginterface

DockingInterface is a Python wrapper for open-source molecular docking programs: Autodock Vina, Smina, QVina2, and rDock.

docking drug-discovery molecular-docking python virtual-screening

Last synced: 25 Feb 2025

https://github.com/matsunagalab/differentiable

test-bed for differentiable parameter optimization of molecular systems

differentiable-programming docking molecular-dynamics

Last synced: 13 Mar 2025

https://github.com/quantori/scip-vina

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab. This fork of Vina adds changes that allow it to be a part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 25 Feb 2025

https://github.com/my-libraries/chapter.wpf.docking

Chapter.WPF.Docking brings controls for organizing your application in an docked section manner.

arrangements controls docking navigation

Last synced: 29 Mar 2025

https://github.com/matsunagalab/capsid

Capsid tiling study

capsid docking tiling virus

Last synced: 26 Dec 2025

https://github.com/quantori/scip-qvina

Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 29 Oct 2025

https://github.com/bibymaths/poster_nscb16

Identification of Potential Lead Molecule for Schizophrenia Through Docking-Based Approach

computational-chemistry docking schizophrenia

Last synced: 04 Feb 2026

https://github.com/unixjunkie/binana

mirror of https://git.durrantlab.pitt.edu/jdurrant/binana/

docking post-processing protein-ligand

Last synced: 26 Mar 2025

https://github.com/scipion-chem/scipion-chem-schrodinger

Scipion framework plugin for the use of tools provided by Schrodinger software suite

docking glide maestro schrodinger scipion

Last synced: 20 Jan 2026

https://github.com/waltertamboer/dockspace-js

A Typescript/Javascript library to create a dockspace where panes can be managed.

docking dockspace javascript js ts typescript

Last synced: 05 Apr 2025