Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy.
Molecules. 2020 Mar 12;25(6):1292. doi: 10.3390/molecules25061292.
Ability of quantitative structure-property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed. There are some contradictions in the research results in this area. Sometimes, these should be classified as paradoxes or weirdness. These points are often ignored. Here, these are listed and briefly commented. In addition, hypotheses on the future evolution of the QSPR/QSAR theory and practice are suggested. In particular, the possibility of extending of the QSPR/QSAR problematic by searching for the "statistical similarity" of different endpoints is suggested and illustrated by an example for relatively "distanced each from other" endpoints, namely (i) mutagenicity, (ii) anticancer activity, and (iii) blood-brain barrier.
本文讨论了定量构效关系(QSARs)在自然科学中的认识论过程中的作用。列出了定量构效关系的一些现状。该领域的研究结果存在一些矛盾。有时,这些应该归类为悖论或奇特现象。这些观点经常被忽略。本文列出并简要评论了这些观点。此外,还提出了关于定量构效关系理论和实践未来发展的假设。特别是,通过寻找不同终点的“统计相似性”来扩展定量构效关系问题的可能性,并通过相对“彼此远离”的终点(即(i)致突变性,(ii)抗癌活性和(iii)血脑屏障)的一个例子来说明。