Background: There are a great number of tools that can be used in QSAR/QSPR studies;
they are implemented in several programs that are reviewed in this report. The usefulness of …

This contribution examines the interpretation of the Graph Derivative Indices (GDIs) from the
Quantum Mechanics (QM) perspective and its relation with the Hückel molecular orbital …

Predicting the likely biological activity (or property) of compounds is a fundamental and
challenging task in the drug discovery process. Current computational methodologies aim to …

Background Several topological (2D) and geometric (3D) molecular descriptors (MDs) are
calculated from local vertex/edge invariants (LOVIs/LOEIs) by performing an aggregation …

A different perspective to compute global weighted definitions of molecular descriptors from
the contributions of each atom (LOVIs) or covalent bond (LOEIs) within a molecule is …

Graph derivative indices (GDIs) have recently been defined over N-atoms (N= 2, 3 and 4)
simultaneously, which are based on the concept of derivatives in discrete mathematics (finite …

This report examines the interpretation of the Graph Derivative Indices (GDIs) from three
different perspectives (ie, in structural, steric and electronic terms). It is found that the …

For a decade, the multivariate image analysis applied to quantitative structure–activity
relationship (MIA‐QSAR) approach has been successfully used in the modeling of several …

In the present study, a generalized approach for molecular structure characterization is
introduced, based on the relation frequency matrix (F) representation of the molecular graph …

Background: Recently, some authors have defined new molecular descriptors (MDs) based
on the use of the Graph Discrete Derivative, known as Graph Derivative Indices (GDI). This …