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Quantitative structure–property relationship (QSPR) models use molecular structure to predict experimentally relevant properties. In a study, researchers introduced a new edge-connectivity descriptor designed to account for heteroatoms and multiple bonds in molecular graphs. Using this descriptor together with parameters describing the position and chemical environment of the hydroxyl group, the researchers developed regression models for five properties of alcohols: Normal b

Artificial intelligence (AI) has become a transformative tool in drug discovery, empowering researchers to explore uncharted chemical...