Quantitative structure− activity relationship (QSAR), an important area of drug design and
discovery, searches information relating chemical structure to biological and pharmaceutical …

Introduction: Quantitative structure-activity/property relationships (QSAR/QSPR) are
statistical models which quantitatively correlate quantitative chemical structure information …

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 …

Critical micelle concentration (CMC) is one of the main physico-chemical properties of
surface-active agents, also known as surfactants, with diverse theoretical and industrial …

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 …

Variable selection is a procedure used to select the most important features to obtain as
much information as possible from a reduced amount of features. The selection stage is …

Room-temperature ionic liquids (ILs) are considered green chemicals that may replace
volatile organic solvents currently used by industry. However, toxicological effects of ILs are …

Solubility has become one of the key physicochemical screens at early stages of the drug
development process. Solubility prediction through Quantitative Structure–Property …

Due to their role in the metabolism of monoamine neurotransmitters, MAO-A and MAO-B
present a significant pharmacological interest. For instance the inhibitors of human MAO-B …

We improve a recently developed Replacement Method (RM) for the selection of an optimal
set of molecular descriptors from a much greater pool of such regression variables. Our …