After nearly five decades “in the making”, QSAR modeling has established itself as one of
the major computational molecular modeling methodologies. As any mature research …

The dawn of the 21st century has brought with it a surge of research related to computer-
guided approaches to catalyst design. In the past two decades, chemoinformatics, the …

Validation is a crucial aspect of any quantitative structure–activity relationship (QSAR)
modeling. This paper examines one of the most popular validation criteria, leave-one-out …

The original formulation of the Zagreb indices is presented and their relationship to
topological indices such as self-returning walks, Platt, Gordon-Scantlebury and connectivity …

One of the most important characteristics of Quantitative Structure ActivityRelashionships
(QSAR) models is their predictive power. The latter can bedefined as the ability of a model to …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

Quantitative Structure Activity Relationship (QSAR) modeling has been traditionally applied
as an evaluative approach, ie, with the focus on develo** retrospective and explanatory …

Zagreb indices were reformulated in terms of the edge-degrees instead of the vertex-
degrees as the original Zagreb indices. Three types of Zagreb indices were considered …

Divided into five sections, this book offers 200 graph-theoretical matrices covering
adjacency and related matrices, distance and related matrices, incidence matrices, and …

Molecular fractals are geometric patterns that appear self-similar across all length scales
and are constructed by repeating a single unit on a regular basis. The benzenoid …