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

被引：56

作者：

Toropov, Andrey A. ^{[1
]}

Toropova, Alla P. ^{[1
]}

机构：

[1] Ist Ric Farmacol Mario Negri IRCCS, Dept Environm Hlth Sci, Lab Environm Chem & Toxicol, Via Mario Negri 2, Milan 20156, Italy

来源：

MOLECULES | 2020年 / 25卷 / 06期

关键词：

QSAR evolution; multi-target QSAR; Monte Carlo method; fuzzy sets; CARBONIC-ANHYDRASE INHIBITORS; QUANTUM-CHEMICAL QSAR; EDGE-ADJACENCY MATRIX; QUASI-SMILES; RANDOM EVENT; MULTITARGET QSAR; ECLECTIC DATA; DRUG DESIGN; NANO-QSAR; MOLECULAR DESCRIPTORS;

D O I：

10.3390/molecules25061292

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页数：16

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