In order to minimize expensive drug failures, is essential to determine potential activity,
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …

The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity)
profiling, or simply prediction, of'lead'molecules to speed-up the'lead'selection further for …

Drug-induced liver injury (DILI) is a key safety issue in the drug discovery pipeline and a
regulatory concern. Thus, many in silico tools have been proposed to improve the …

There are many of pathogen parasite species with different susceptibility profile to
antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of …

Breast cancer is the most frequent cancer reported in women, being responsible for
hundreds of thousands of deaths. Chemotherapy has proven to be effective against this …

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

Indazole is considered a very important scaffold in medicinal chemistry. It is commonly found
in compounds with diverse biological activities, eg, antimicrobial and anti-inflammatory …

One limitation of almost all antiviral Quantitative Structure–Activity Relationships (QSAR)
models is that they predict the biological activity of drugs against only one species of virus …

Plasmodium falciparum, Leishmania, Trypanosomes, are the causers of diseases such as
malaria, leishmaniasis and African trypanosomiasis that nowadays are the most serious …

Indazole is an important scaffold in medicinal chemistry. At present, the progress on
synthetic methodologies has allowed the preparation of several new indazole derivatives …