Cheminformatics Approaches in Drug Discovery for Neglected Tropical Diseases

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Background

Neglected Tropical Diseases (NTDs) mainly affect populations living in poverty and under low sanitary conditions, and sometimes attract other labels such as tropical diseases or poverty-related diseases. NTDs include leishmaniasis, onchocerciasis, Chagas disease, leprosy, tuberculosis, schistosomiasis, lymphatic filariasis, sleeping sickness, and dengue. Some are life-threatening, while others result in high morbidity and severe disabilities. Currently, some of these tropical infections have become a major global concern due to serious sequelae, such as the Zika Virus and Ebola. After all, geographical distances between continents do not represent a barrier to infectious agents due to rapid transport, as infected human hosts can travel and thus facilitate epidemics.

Most chemotherapies currently used to combat NTDs have limited effectiveness and undesirable side effects. Because of the exponential increase in new structures and related activity studies surrounding these chemotherapies, the classification and organization of this information in databases have become essential. This systematization has allowed for the development of new techniques in silico, such as virtual screening, which has helped to optimize the use of targeted compounds. Cheminformatics has improved processes related to Medicinal Chemistry, Drug Metabolism, and Pharmaceutical Design, providing an important and useful alternative means of testing; their methods can be employed to process large quantities of data, as well as to avoid expensive and time-consuming experiments.

The objective of this Research Topic is to report recent studies using different computer-based approaches to drug discovery in the search for potential active compounds derived from natural products, their synthesis or semi-synthesis, the search for new targets, the evaluation of biological activities, and the investigation and selection of new lead molecules. These efforts can and should involve studies to aid the drug discovery of new options for the treatment of neglected diseases.

This Research Topic will highlight the latest and most relevant advances in the field of cheminformatics applied to Medicinal Chemistry, dealing with several other approaches including organic synthesis, natural products, and the evaluation of new chemicals for chemotherapy. We will focus particularly on NTDs, considering the high prevalence among them of life-threatening conditions, as well as their high morbidity and possibility for severe disabilities. We thus intend to keep the scientific community updated with future perspectives and horizons to be used against NTDs. As such, we welcome a wide variety of cheminformatics topics, including (but not limited to):

 • Virtual Screening
 • Ligand-based drug design
 • Structure-based drug design
 • Quantitative structure-activity relationships (QSAR)
 • Predictions of metabolic transformations

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