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Pharmacological classification of drugs by principal component analysis (PCA) based on molecular modeling and high-performance liquid chromatography (HPLC) retention data is proposed. First, a group of 20 drugs of recognized pharmacological classification are chromatographed in eight diversified HPLC systems, applying columns with octadecylsilanes, phosphatidylcholine, as well as α1-glycoprotein and albumin. Additionally, molecular modeling studies, based on the structural formula of the drugs considered, are performed. Sixteen structural descriptors are derived. A matrix of 20 × 24 HPLC data together with molecular parameters are subjected to principal component analysis, and this revealed five main factors with eigenvalues higher than 1. The first principal component (factor 1) accounted for 47.8% of the variance in the data, and the second principal component (factor 2) explained 21.0% of data variance. The total data variance was 82.6% and is explained by the first three factors. The clustering of drugs is in accordance with their pharmacological classification, which proved that the PCA of the HPLC retention data, together with their structural descriptors, allowed the drugs to be segregated accurately to their pharmacological properties. This may be of help in reducing the number of biological assays needed in the development of a new drug.

Pharmacological Classification of Drugs by Principal Component Analysis Applying Molecular Modeling Descriptors and HPLC Retention Data