MEDIUM is a Python tool that uses the DF matrices to extract global information on the protein. It works directly on DF images and uses a Convolutional Neural Network (CNN) machine learning approach to train the model in recognising specific patterns in the DF matrix capable of classifying the protein in a specific state in the presence of a ligand (e.g., HOLO or APO states). Then, the trained model can be used to classify the protein state in presence of different ligands, by testing new DF matrices arising from short simulations performed on the new system.
Why is the tool useful?
The prediction of the best ligand for a specific protein could be a huge challenge using the classical approaches like molecular docking and stabilisation energy calculations.
Here we report on a fast and solid workflow which starts from our DF-matrix method to analyse how the protein globally behaves in the presence of a ligand. Machine Learning (ML) trains a Convolutional Neural Network (CNN) model directly on the pixel images of DF: train is preformed using a known ligand and the different behaviour of the protein is evaluated in the presence and in absence of it.
With the so trained model further predictions can be performed using different ligands.