AutoDock for GPUs and other accelerators
-
Updated
Feb 1, 2025 - C++
#
molecular-docking
Here are 87 public repositories matching this 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.
cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol
-
Updated
Oct 30, 2023 - Jupyter Notebook
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
benchmark machine-learning deep-learning computational-biology computational-chemistry structure-prediction molecular-docking
-
Updated
Mar 24, 2025 - Jupyter Notebook
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
-
Updated
Mar 16, 2023 - Python
Implementation of paper "Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens"
-
Updated
Apr 21, 2025 - Python
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
machine-learning awesome bioinformatics deep-learning binding protein-ligand-docking molecular-dynamics generative-model drug-discovery awesome-list drug-design optimal-transport protein-protein-interaction drug-protein-interactions geometric-deep-learning molecular-docking paper-list equivariant-representations ai-aided-drug-discovery drugai
-
Updated
Feb 23, 2023
📐 Symmetry-corrected RMSD in Python
computational-biology computational-chemistry drug-discovery docking symmetry rmsd cadd molecular-docking computer-aided-drug-design
-
Updated
May 7, 2025 - Python
A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
machine-learning deep-learning computational-biology computational-chemistry generative-model structure-prediction molecular-docking
-
Updated
Apr 7, 2025 - Python
An accurate and trainable end-to-end protein-ligand docking framework
-
Updated
Mar 24, 2025 - C++
pythonic interface to virtual screening software
-
Updated
May 3, 2023 - Python
A Consensus Docking Plugin for PyMOL
pymol-plugin molecular-dynamics pymol molecular ligand molecular-modeling molecular-docking pymol-extension
-
Updated
Jun 10, 2024 - 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]
python cxx protein-ligand-docking python3 drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions
-
Updated
Aug 23, 2022 - C++
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
-
Updated
Mar 30, 2025 - Jupyter Notebook
LABODOCK: A Colab-Based Molecular Docking Tools
-
Updated
Feb 1, 2025 - Jupyter Notebook
Fully automated docking pipeline (can be run in distributed environments)
-
Updated
May 26, 2025 - Python
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
cheminformatics computational-chemistry compchem drug-discovery docking drug-design protein-ligand-interactions virtual-screening molecular-modeling molecular-docking sbvs cheminformatics-and-compchem
-
Updated
Feb 3, 2025 - Jupyter Notebook
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
machine-learning computational-biology drug-discovery molecular-docking diffusion-models generative-ai
-
Updated
Jul 16, 2024 - Python
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
-
Updated
Aug 15, 2023 - Python
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
-
Updated
Mar 16, 2023 - Jupyter Notebook
drugdesign.org source of truth
bioinformatics cheminformatics molecular-dynamics drug-discovery drugs drug-design qsar molecular-modeling molecular-similarity molecular-docking library-design protein-ligand database-searching structure-activity-relationships
-
Updated
Feb 18, 2024
Improve this page
Add a description, image, and links to the molecular-docking topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the molecular-docking topic, visit your repo's landing page and select "manage topics."