A quantitative structure-activity relationship (QSAR) relates quantitative chemical structure
attributes (molecular descriptors) to a biological activity. QSAR studies have now become …

One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …

We describe the opportunities posed by computer-assisted drug design in the light of two
aspects of the current drug discovery scenario: the decline of innovation due to high attrition …

In order to evaluate the toxicity of several different ionic liquids (ILs) towards the leukemia rat
cell line (ICP-81), an efficient and reliable quantitative structure-activity relationships (QSAR) …

Highlights•CoMFA and CoMSIA approaches were successfully applied to predict toxicity of
substituted benzenes toward Tetrahymena pyriformis.•A simple and fairly good predictive …

For many years, the frequent use of synthetic chemicals in the manufacture of veterinary
drugs and plague control products has raised negative effects on human health and other …

The selection of an optimal set of molecular descriptors from a much greater pool of such
regression variables is a crucial step in the development of QSAR and QSPR models. The …

Background The evaluation of the clinical effects of Tacrine has shown efficacy in delaying
the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse …

Carbon quantum dots (CQDs) have potential application as fluorescent probes for the heavy
metal detection. But there are few reports on the investigation of the quenching mechanism …

Through experimental information available from antioxidant assays of seventeen
anthocyanins, and six common anthocyanidins, quantitative structure–activity relationships …