entity-complex

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

pythonic interface to virtual screening software

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

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

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

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

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.

A comprehensive macromolecular library

Predicting protein-ligand binding sites using deep convolutional neural network

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

Experiments with expanded ensembles to explore chemical space

A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

Open source code for AlphaFold 2.

Protein Ligand INteraction Dataset and Evaluation Resource

MD pharmacophores and virtual screening

AutoDock Vina

A Euclidean diffusion model for structure-based drug design.

📐 Symmetry-corrected RMSD in Python

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