Motivation • Drug legal status determined not only chemically, but also historically. • Can we predict it? • Can we predict abuse potential of substances? This work • Docking Bad dataset ◦ Substances with WHOCC ATC classification N (= nervous system) (WHO Collaborating Centre for Drug Statistics Methodology, 2024) ◦ Substances with the DEA Controlled Substances status (Drug Enforcement Administration, n.d.) ◦ Features collected using PubChem (Kim et al., 2023) + ChEMBL (Mendez et al., 2019) ◦ SMILES, receptor activity, … • ATC classification prediction • DEA schedule prediction

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Coursework for the Machine Learning in Bioinformatics MFF UK module.