entity-complex

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

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

pythonic interface to virtual screening software

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

Predicting protein-ligand binding sites using deep convolutional neural network

Open source code for AlphaFold 2.

Protein Ligand INteraction Dataset and Evaluation Resource

Interface for AutoDock, molecule parameterization

📐 Symmetry-corrected RMSD in Python

A Euclidean diffusion model for structure-based drug design.

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

Experiments with expanded ensembles to explore chemical space

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

MD pharmacophores and virtual screening

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Python3 translation of AutoDockTools

Source code for molecular graphics program UCSF ChimeraX