(169cm) Matlab Data Processing and AI for Molecular Chemistry

We will show how various types of chemical data are imported, processed, and analyzed in MATLAB. This includes NMR spectra, Cryo-EM images, and molecular structures. We will cover how the integration with RDKit allows us to prepare large chemical data for different machine learning and deep learning tasks. This will be demonstrated as a workflow that integrates deep learning QSAR predictions into PKPD models in MATLAB.