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 …

de novo Drug Design (dnDD) aims to create new molecules that satisfy multiple conflicting
objectives. Since several desired properties can be considered in the optimization process …

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 …

Ionic liquids (ILs) have enticed the curiosity of chemists due to their vast applications in
academic and industrial research. These have many advantages over other conventional …

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 …

Despite the increasing number of pharmaceutical companies, university laboratories and
funding, less than one percent of initially researched drugs enter the commercial market. In …

Tetrahymena pyriformis, due to the direct contact its cells have with the outside environment,
is attractive for assessing environmental toxicant effects. We report a quantitative structure …