Variable selection is a procedure used to select the most important features to obtain as
much information as possible from a reduced amount of features. The selection stage is …

The emergence of multidrug resistance of the currently available antimalarial drugs has led
to the need of the discovery and development of new antimalarial compounds. In the present …

In this communication we carry out an in-depth review of a very versatile QSPR-like method.
The method name is MARCH-INSIDE (MARkov CHains Ivariants for Network Selection and …

Several pathogen parasite species show different susceptibilities to different antiparasite
drugs. Unfortunately, almost all structure-based methods are one-task or one-target …

Determining the target proteins of new anticancer compounds is a very important task in
Medicinal Chemistry. In this sense, chemists carry out preclinical assays with a high number …

Numerical characterization of molecular structure is a first step in many computational
analysis of chemical structure data. These numerical representations, termed descriptors …

There are many pathogen microbial species with very different antimicrobial drugs
susceptibility. In this work, we selected pairs of antifungal drugs with similar/dissimilar …

There is a need for the study of complex diseases due to their important impact on our
society. One of the solutions involves the theoretical methods which are fast and efficient …

Background In past, numerous quantitative structure-activity relationship (QSAR) based
models have been developed for predicting anticancer activity for a specific class of …

This paper describes the significance interpretation, comparison to other molecular
descriptors, and QSPR/QSAR applications of a new set of molecular descriptors: atom, atom …