DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
📐 Symmetry-corrected RMSD in Python
pythonic interface to virtual screening software
A Consensus Docking Plugin for PyMOL
Fully automated docking pipeline (can be run in distributed environments)
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
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Official Implementation of CompassDock
Python package to facilitate the use of popular docking software
Generate customized voxel representations of protein-ligand complexes using GPU.
AlphaFold-based Protein Analysis Pipeline
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback
GPCRs modeling and docking with python
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
LaBOX: A Grid Box Calculation Tool for Molecular Docking
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
NRGsuite is a PyMOL plugin (GUI) for FlexAID
QSAR models and data used for MAO-A and MAO-B virtual screening.
A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
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