domain-structural-biology

Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

AutoDock Vina

This package contains deep learning models and related scripts for RoseTTAFold

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

Jupyter widget to interactively view molecular structures and trajectories

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

WebGL accelerated JavaScript molecular graphics library

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software.

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

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

A dependency-free cross-platform swiss army knife for PDB files.

Reduce - tool for adding and correcting hydrogens in PDB files

MoleculeKit: Your favorite molecule manipulation kit

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.

Ligand Binding Site detection using Deep Learning

MolSysSuite

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Making Protein folding accessible to all!

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data