Francisco Torrens

TL;DR: Results of a quantitative structure-activity relationship (QSAR) studies to classify and design, in a rational way, new antitrypanosomal compounds by using non-stochastic and stochastic bond-based quadratic indices constitute a step forward in the search for efficient ways to discover new lead antitry panosomals.

TL;DR: The recently introduced non‐stochastic and stochastic bond‐based linear indices are been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D‐chirality correction factor.

TL;DR: The approach described in this report appears to be a very promising structural invariant, useful for QSPR/QSAR studies, similarity/diversity analysis, and computer-aided “rational” molecular (drug) design.

TL;DR: Marrero-Ponce et al. as mentioned in this paper proposed novel atom-based molecular descriptors (MDs) based on a bilinear map similar to use defined in linear algebra.

TL;DR: This investigation highlights the merits of ML-based techniques as an alternative to other more traditional methods for modelling MOA and develops unsupervised and supervised consensus models that show better results than those developed with linear techniques.