There are 13 repositories under molecular-docking topic.
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
A Consensus Docking Plugin for PyMOL
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]
An accurate and trainable end-to-end protein-ligand docking framework
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
drugdesign.org source of truth
Official Implementation of CompassDock
A curated list of awesome Molecular Modeling And Drug Discovery 🔥
Generate customized voxel representations of protein-ligand complexes using GPU.
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback
GPCRs modeling and docking with python
A curated list of FREE courses available online from top universities of the world on Computational Biology and Bioinformatics.
PrimaryOdors.org molecular docker.
Molecular docking scripts for virtual screening studies
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
📡 Biodasturchi blog website
Metal and Water prediction
QSAR models and data used for MAO-A and MAO-B virtual screening.
MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.