Molecular descriptors QSAR Química conformation Article Ciencias Exactas Quantitative structure-property relationships quantitative structure activity relation Beryllium CORAL CORAL software Density functional theory HER2 HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones Linear Models Molecular Conformation PaDEL Quantitative Structure-Activity Relationship Reaction rate constant Replacement method Water micropollutant chemistry controlled study molecular analysis quantitative analysis quantitative structure property relation regression analysis statistical model unclassified drug