entity-complex

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

A comprehensive macromolecular library

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

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

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

Predicting protein-ligand binding sites using deep convolutional neural network

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.

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

AutoDock Vina

pythonic interface to virtual screening software

Open source code for AlphaFold 2.

Protein Ligand INteraction Dataset and Evaluation Resource

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Interface for AutoDock, molecule parameterization

MD pharmacophores and virtual screening

📐 Symmetry-corrected RMSD in Python

A Euclidean diffusion model for structure-based drug design.

Identification of Protein-Ligand Binding Sites using dipolar EPR data