QSPR/QSAR: State-of-Art, Weirdness, the Future

• Main Authors: Andrey A. Toropov, Alla P. Toropova
• Format: Article
• Language: English
• Published: MDPI AG 2020-03-01
• Series: Molecules
• Subjects: qsar evolution; multi-target qsar; monte carlo method; fuzzy sets
• Online Access: https://www.mdpi.com/1420-3049/25/6/1292

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.