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.

pythonic interface to virtual screening software

Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.

AutoDock Vina

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

A comprehensive macromolecular library

A deep learning framework for molecular docking

Identification of Protein-Ligand Binding Sites using dipolar EPR data

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

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

PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/articles/s43588-025-00850-5

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

Experiments with expanded ensembles to explore chemical space

Open source code for AlphaFold 2.

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

Python3 translation of AutoDockTools

WebGL accelerated JavaScript molecular graphics library

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

Making Protein folding accessible to all!