AutoDock for GPUs and other accelerators
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Aug 11, 2026 - C++
#
molecular-docking
Here are 306 public repositories matching this topic...
PyChem-Pro: 100% Python API, fast, flexible & programmable molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, QSAR model developer, and many more...
machine-learning bioinformatics cheminformatics drug-discovery qsar molecular-docking molecular-descriptors molecular-viewer chemical-space-plot chemistry-drawing chemical-editor
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Oct 8, 2026 - Python
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
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Oct 30, 2023 - Jupyter Notebook
Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)
benchmark machine-learning deep-learning computational-biology computational-chemistry structure-prediction molecular-docking
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Sep 1, 2026 - Jupyter Notebook
Software for macromolecular model-building
crystallography cryo-em molecular-biology cryoem molecular-modeling molecular-docking molecular-visualization
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Oct 8, 2026 - C++
Implementation of paper "Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens"
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Apr 21, 2025 - Python
An accurate and trainable end-to-end protein-ligand docking framework
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Mar 24, 2025 - C++
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
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Sep 7, 2026 - Python
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
reinforcement-learning jupyter-notebook chemoinformatics molecular-docking denovo-design astrazeneca
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Mar 16, 2023 - Python
Physics-first, uncertainty-honest in-silico cell and drug-response simulator (Python). Validated docking/ADMET input layer (Vina, OpenFF, xTB), cell-level PK/PD modules, and a cell/colony engine under construction toward a validated interactive dish.
python pharmacology systems-biology computational-biology openmm drug-discovery rdkit uncertainty-quantification pharmacokinetics cell-cycle ode-solver agent-based-model in-silico molecular-docking pkpd cell-simulation drug-testing
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Oct 8, 2026 - Python
📐 Symmetry-corrected RMSD in Python
computational-biology computational-chemistry drug-discovery docking symmetry rmsd cadd molecular-docking computer-aided-drug-design
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Oct 5, 2026 - 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
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Feb 23, 2023
pythonic interface to virtual screening software
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Sep 4, 2025 - Python
Fully automated docking pipeline (can be run in distributed environments)
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Sep 1, 2026 - Python
A Consensus Docking Plugin for PyMOL
pymol-plugin molecular-dynamics pymol molecular ligand molecular-modeling molecular-docking pymol-extension
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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
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Aug 23, 2022 - C++
Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.
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Aug 6, 2026 - C++
GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
protein-ligand-docking drug-discovery molecular-biology protein-ligand-interactions protein-ligand-binding-affinity molecular-docking autodock-vina autodock-gpu p2rank quickvina quickvina-gpu
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Nov 22, 2025 - C++
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
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Jul 5, 2026 - Python
LABODOCK: A Colab-Based Molecular Docking Tools
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Feb 1, 2025 - Jupyter Notebook
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