SUMMAARY. Diuretics are an attractive class of drugs for the treatment of various disorders and in combination with some cardiovascular drugs. In the present work, 2D and 3D quantitative structure-activity relationship studies have been conducted on a series of diuretics. Significant correlation coefficients (r2 = 0.81 and q2 = 0.65, r2 = 0.91 and q2 = 0.85) were obtained, indicating potential ...

Biomolecular structure comparison not only reveals evolutionary relationships, but also sheds light on biological functional properties. However, traditional definitions of structure or sequence similarity always involve superposition or alignment and are computationally inefficient. In this paper, I propose a new method called persistent similarity, which is based on a newly-invented method in...

THE FEBRUARY 15TH, 2010, issue of the American Journal of Respiratory and Critical Care Medicine contains an official research policy statement on quantitative assessment of lung structure (1). This document is the product of a Joint American Thoracic Society (ATS) and European Respiratory Society (ERS) task force created in response to a widespread recognition that many investigators were publ...

Quantitative structure-activity relationships (QSAR) relating biological activity to physiochemical descriptors have been successfully used for a number of years. It is also long recognized that pharmacokinetic parameters may play an important and even determinant role in drug action. This prompted several researchers to focus attention to pharmacokinetic parameters as potential descriptors in ...

Herbicides (benzodiazepinediones), insecticides (dioxatricyclododecenes) and larvicides (N-oxalyl derivatives of tebufenozide) have been quantitatively investigated to explore the relationship between the molecular structure and their biological activity using molecular operating environment (MOE) software. The study provides good predictive models, cross-validated by leave-out-one method (Loo)...

In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological) discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR) studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed:...

AIM Sixteen 3-benzylidenechromanones were subjected to quantitative structure-activity relationship (QSAR) analysis based on their cytotoxicity and tumor-specificity, in order to examine their new biological activities. MATERIALS AND METHODS Cytotoxicity against two human oral squamous cell carcinoma cell lines, two mesenchymal and two epithelial normal oral cells, was determined by the 3-(4,...

BACKGROUND Fifteen chalcones were subjected to quantitative structure-activity relationship (QSAR) analysis based on their cytotoxicity and tumor specificity, in order to find their new biological activities. MATERIALS AND METHODS Cytotoxicity against four human oral squamous cell carcinoma cell lines and three oral mesenchymal cells was determined by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diph...

We analyze the quantitative structure of 0 2. Among other things, we prove that a set is Turing complete if and only if its lower cone is nonnegligible, and that the sets of r.e.-degree form a small subset of 0 2 .

"Number" is the single most influential quantitative dimension in modern human society. It is our preferred dimension for keeping track of almost everything, including distance, weight, time, temperature, and value. How did "number" become psychologically affiliated with all of these different quantitative dimensions? Humans and other animals process a broad range of quantitative information ac...