Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR

Abstract

The evolution of mathematical chemistry in its applications to establish the quantitative structure-property/activity relationships (QSPRs/QSARs) between molecular structure and the physicochemical and biochemical behavior of substances is discussed. The gradual improvement of molecular descriptors and the statistically validated methods developed for the above general task are described.

The possible ways of applying and extending OECD principles are demonstrated via computational experiments to build QSPR/QSAR models. The leading role of validation in obtaining applicable models is noted.

Stochastic procedures able to improve the reliability of QSPR/QSAR models are demonstrated.

Keywords

• Mathematical modeling
• QSPR/QSAR
• OECD principles
• Molecular descriptors
• Data curation
• Reproducibility
• Applicability domain
• Model validation