Highlights•We introduce a new concept, the systemic chemogenomics/QSAR.•We address
all the relevant information and knowledge surrounding the concept.•We propose an …

The last decade has been seeing an increase of public-private partnerships in drug
discovery, mostly driven by factors such as the decline in productivity, the high costs, time …

Telomeres and telomerase are key players in tumorogenesis. Among the various strategies
proposed for telomerase inhibition or telomere uncap**, the stabilization of telomeric G …

Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite
advances in prevention, diagnosis and therapy, it is still regarded as a global health …

Background: Virtual Screening methodologies have emerged as efficient alternatives for the
discovery of new drug candidates. At the same time, ensemble methods are nowadays …

Background: Malaria or Paludism is a tropical disease caused by parasites of the
Plasmodium genre and transmitted to humans through the bite of infected mosquitos of the …

Background: Virtual methodologies have become essential components of the drug
discovery pipeline. Specifically, structure-based drug design methodologies exploit the 3D …

In this work we report the first attempt to study the effect of activity cliffs over the
generalization ability of machine learning (ML) based QSAR classifiers, using as study case …

The medicinal chemist's toolbox equips researchers with the strategies to create various
therapeutic-drugs. Drug discovery plays a crucial role in medicinal chemistry, serving as the …

From the 1940s to the present, approximately 49% of all medicines approved by the WHO
are composed of active substances of natural origin or direct derivatives thereof. About 75 …