A set of psychoactive drugs has been analyzed with the use of quantitative structure–activity/property relationships methods. The purpose of this study was to demonstrate both the common and differentiating characteristics of the above-mentioned chemical compounds, physicochemical as well as pharmacological based on the quantum chemical calculations and selected biological activity data and chromatographic retention parameters. During the study, the ab initio model of molecular modeling was performed and PCA, FA, and MLR as the types of chemometric approach. QSAR/QSPR models were proposed based on chosen statistically significant descriptors. The relationship between the structure and biological activity data was able to class and describe the psychoactive properties of the molecules studied. The applied chemometric approaches revealed the influential features of tested structures responsible for their pharmacological activity together with some additional physicochemical properties.

中文翻译：

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应用QSAR / QSPR建模方法评估某些精神药物的活性。

使用定量结构-活性/性质关系方法对一组精神活性药物进行了分析。这项研究的目的是基于量子化学计算以及所选的生物活性数据和色谱保留参数，论证上述化合物，物理化学和药理学的共同和区别特征。在研究过程中，进行了分子建模的从头算模型，并以化学计量学方法的类型为PCA，FA和MLR。QSAR / QSPR模型是根据选定的具有统计意义的描述符提出的。结构和生物活性数据之间的关系能够分类和描述所研究分子的精神活性。