Abstract Background In previous reports, Marrero-Ponce et al. proposed algebraic
formalisms for characterizing topological (2D) and chiral (2.5 D) molecular features through …

A novel spherical truncation method, based on fuzzy membership functions, is introduced to
truncate interatomic (or interaminoacid) relations according to smoothing values computed …

Quantitative structure–activity relationships (QSAR) are introduced to predict acute oral
toxicity (AOT), by using the QuBiLS-MAS (acronym for quadratic, bilinear and N-Linear maps …

The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of
organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom …

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 …

Epigenetic drug discovery is a promising research field with growing interest in the scientific
community, as evidenced by the number of publications and the large amount of structure …

Background Recently, novel 3D alignment-free molecular descriptors (also known as
QuBiLS-MIDAS) based on two-linear, three-linear and four-linear algebraic forms have been …

Advances to the distributed, multi‐core and fully cross‐platform QuBiLS‐MIDAS software v2.
0 (http://tomocomd. com/qubils-midas) are reported in this article since the v1. 0 release. The …

In the present study, we introduce novel 3D protein descriptors based on the bilinear
algebraic form in the ℝ n space on the coulombic matrix. For the calculation of these …

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