binary logistic regression (blr) has been developed as non-linear models to establish quantitative structure- activity relationships (qsar) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basis of...

High rates of antibiotic use have resulted in the pervasiveness of multi-drug resistant organisms. With rising drug-resistance the development of antibiotics with new targets against these pathogens is imperative. The T-box regulatory mechanism is a process specific to Grampositive bacteria and controls many essential genes including aaRS genes, which are code for the aminoacyl-tRNA synthetases...

Proteins are studied by measuring different properties, typically the chemical structure and biochemical activity. Given that these measurements are done on the same protein molecule, they must be related. Despite the fact that this relationship exists, the mathematical nature of this relationship has remained elusive to our understanding, and is not commonly considered in the so called “struct...

group exhibits an extended antimicrobial spectrum including anti-pseudomonal activity and high stability to renal dehydropeptidase-I (DHP-I)1}. From the structureactivity relationship studies, we found that the basicity of the C-2 side chain is important for exhibiting antimicrobial activity especially against Pseudomonas aeruginosa by supporting good permeability through the outer membrane(OM)...

Both epinephrine and norepinephrine enhance the process of fat mobilization. This property of promoting lipolysis has been observed both in vitro by demonstrating the release of free fatty acids (FFA) and glycerol from adipose tissue within the medium, and in vivo by the increase in the levels of plasma FFA in the fasted, resting individual (1-3). It was the intent of this study to determine wh...

The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative StructureActivity Relationships (QSARs). AD models are conceived as meta-models designed to associate an untrustworthiness score to any molecule M subject to property prediction by a QSAR model. Untrustworthiness scores or “AD metrics” are an ex...

The high resolution integration of bread wheat genetic and genomic resources accumulated during the last decades offers the opportunity to unveil candidate genes driving major agronomical traits to an unprecedented scale. We combined 27 public quantitative genetic studies and four genetic maps to deliver an exhaustive consensus map consisting of 140,315 molecular markers hosting 221, 73, and 82...

We discuss two methods of making nonparametric Bayesian inference on probability measures subject to a partial stochastic ordering. The first method involves a nonparametric prior for a measure on partially ordered latent observations, the second involves rejection sampling. Computational approaches are discussed for each method, and interpretations of prior and posterior information are discus...

The Genome-Wide Association Studies approach was used to detect Quantitative Trait Loci associated with tocochromanol concentrations using a panel of 1,466 barley accessions. All major tocochromanol types- α-, β-, δ-, γ-tocopherol and tocotrienol- were assayed. We found 13 single nucleotide polymorphisms associated with the concentration of one or more of these tocochromanol forms in barley, se...