The numerical encoding of chemical structure with Topological Indices (TIs) is currently
growing in importance in Medicinal Chemistry and Bioinformatics. This approach allows the …

The method MARCH-INSIDE (MARkovian CHemicals IN SIlico DEsign) is a simple but
efficient computational approach to the study of Quantitative Structure-Activity Relationships …

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

Background The exponential growth of protein structural and sequence databases is
enabling multifaceted approaches to understanding the long sought sequence-structure …

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

The present report introduces the QuBiLS‐MIDAS software belonging to the ToMoCoMD‐
CARDD suite for the calculation of three‐dimensional molecular descriptors (MDs) based on …

The toxicity and inefficacy of actual organic drugs against Leishmaniosis justify research
projects to find new molecular targets in Leishmania species including Leishmania infantum …

Escherichia coli remains one of the principal pathogens that cause nosocomial infections,
medical conditions that are increasingly common in healthcare facilities. E. coli is …

Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in
developing countries and, where available, they are limited by their toxicity (mainly in …

Quantitative Structure-Activity Relationship (QSAR) models have been used in
Pharmaceutical design and Medicinal Chemistry for the discovery of anti-parasite drugs …