Cheminformatics Tutorials - Herong's Tutorial Examples - v2.01, by Herong Yang
What Is AlphaFold
This section provides a quick introduction of AlphaFold, an AI system developed by DeepMind that predicts a protein’s 3D structure from its amino acid sequence.
What Is AlphaFold? - AlphaFold is an AI (Artificial intelligence) system developed by DeepMind (a Google’s sister company) that predicts a protein’s 3D structure from its amino acid sequence.
The diagram (source: deepmind.com) below gives you an overview of the main neural network model architecture. The model operates over evolutionarily related protein sequences as well as amino acid residue pairs, iteratively passing information between both representations to generate a structure.
According to the paper at https://brettkoonce.com/presentations/alpha_fold.pdf, AlphaFold uses 4 NN (Neural Networks) in its 5-step calculation process:
Table of Contents
SMILES (Simplified Molecular-Input Line-Entry System)
Open Babel: The Open Source Chemistry Toolbox
Using Open Babel Command: "obabel"
Generating SVG Pictures with Open Babel
Substructure Search with Open Babel
Similarity Search with Open Babel
Fingerprint Index for Fastsearch with Open Babel
Stereochemistry with Open Babel
Command Line Tools Provided by Open Babel
RDKit: Open-Source Cheminformatics Software
rdkit.Chem.rdchem - The Core Module
rdkit.Chem.rdmolfiles - Molecular File Module
rdkit.Chem.rdDepictor - Compute 2D Coordinates
rdkit.Chem.Draw - Handle Molecule Images
Molecule Substructure Search with RDKit
rdkit.Chem.rdmolops - Molecule Operations
Daylight Fingerprint Generator in RDKit
Morgan Fingerprint Generator in RDKit
RDKit Performance on Substructure Search
Introduction to Molecular Fingerprints
OCSR (Optical Chemical Structure Recognition)
►AlphaFold - Protein Structure Prediction
Open Source Code for AlphaFold
Download AlphaFold Package and Databases