In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

Background Food-derived bioactive peptides have attracted extensive attention because of
their antioxidant, antibacterial, antitumor and antihypertensive effects. The conventional …

With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …

Chemical reactivity is discussed in terms of various conceptual density functional theory
based global and local reactivity descriptors like electronegativity, chemical hardness and …

To predict the biological effects of chemical compounds based on mathematical and
statistical relationships, quantitative structure–activity relationship (QSAR) approach is used …

The preclinical drug discovery stage often requires a large amount of costly and time-
consuming experiments using huge sets of chemical compounds. In the last few decades …

The quantitative structure-property relationship (QSPR) technique is used to gauge the n-
octanol/water partition coefficient (log K OW) and enthalpy of vaporization (∆ vap H m) of 133 …

In silico models are used to predict toxicity and molecular properties in chemical safety
assessment, gaining widespread regulatory use under a number of legislations globally …

To investigate the importance and suitability of quantitative structure‐toxicity relationship
approach in the field of aquatic toxicology, we have performed an extensive study …