Application of Quantum Similarity to QSAR

One of the most progressing subjects in present-day chemistry is the establishment of quantitative relationships between biological or pharmacological properties and molecular structure. This topic has become a solid subject matter, usually known as quantitative structure-activity relationships (QSAR). Since Hansch and Fujita [142] performed the pioneering studies on QSAR, the advances in this matter have not ceased. The predictive capabilities of the earliest models were substantially improved when 3D structural descriptors were introduced, providing a powerful alternative to the use of extra-thermodynamical parameters in QSAR studies [143]. In addition, the definition of different quantitative similarity measures between two molecules proved a great aid in order to a source of 3D QSAR parameters acting as molecular descriptors.