Separating Market Efficiency from Profitability and its Implications for Planning

This paper discusses the practical usefulness of separating market efficiency from profitability when assessing the comparative performance of private sector organizational units. The market efficiency of a unit reflects its ability to attract custom. The paper shows how data envelopment analysis can be used to assess market efficiency and it illustrates the usefulness of this measure in managing the public houses of a brewery.     

Molecular modeling on pyrimidine-urea inhibitors of TNF-α production: an integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA

Molecular docking, classification techniques, and 3D-QSAR CoMSIA were combined in a multistep framework with the ultimate goal of identifying potent pyrimidine-urea inhibitors of TNF-α production. Using the crystal structure of p38α, all the compounds were docked into the enzyme active site. The docking pose of each compound was subsequently used in a receptor-based alignment for the generation of the CoMSIA fields. "Active" and "inactive" compounds were used to build a Random Tree classification model using the docking score and the CoMSIA fields as input parameters. Domain of applicability indicated the compounds for which activity estimations can be accepted with confidence. For the active compounds, a 3D-QSAR CoMSIA model was subsequently built to accurately estimate the IC(50) values. This novel multistep framework gives insight into the structural characteristics that affect the binding and the inhibitory activity of these analogues on p38α MAP kinase, and it can be extended to other classes of small-molecule inhibitors. In addition, the simplicity of the proposed approach provides expansion to its applicability such as in virtual screening procedures.     

Ratio and Frontier Analysis for Assessing Corporate Performance: Evidence from the Grocery Industry in the UK

This paper considers the use of alternative methodologies for assessing corporate performance of industrial sectors within the economy. It is argued that the use of ratio analysis in itself is insufficient for assessing performance, and that more advanced tools like data envelopment analysis should be used to complement ratio analysis. Data envelopment analysis is used in the paper to address a series of issues concerning the measurement of corporate performance, which includes an assessment of sales' efficiency, the effects of economies of scale, benchmarking of a firm's performance and the association between industry groups and performance. The paper uses data drawn from the grocery industry in the UK.     

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic,image analysis-based,and periodic table derived properties as descriptors

Structural Chemistry - Engineered nanoparticles (NPs) are being studied for their potential to harm humans and the environment. Biological activity, toxicity, physicochemical properties, fate, and...     

A Comparison of Data Envelopment Analysis and Artificial Neural Networks as Tools for Assessing the Efficiency of Decision Making Units

This paper is concerned with the comparison of two popular non-parametric methodologies—data envelopment analysis and artificial neural networks—as tools for assessing performance. Data envelopment analysis has been established since 1978 as a superior alternative to traditional parametric methodologies, such as regression analysis, for assessing performance. Neural networks have recently been proposed as a method for assessing performance. In this paper, we use a simulated production technology of two inputs and one output for testing the success of the two methods for assessing efficiency. The two methods are also compared on their practical use as performance measurement tools on a set of bank branches, having multiple input and output criteria. The results demonstrate that, despite their differences, both methods offer a useful range of information regarding the assessment of performance.     

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Summary A linear quantitative–structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities.     

Functionalized 4-hydroxy coumarins: novel synthesis, crystal structure and DFT calculations

A novel short-step methodology for the synthesis in good yields of functionalized coumarins has been developed starting from an activated precursor, the N-hydroxysuccinimide ester of O-acetylsalicylic acid. The procedure is based on a tandem C-acylation-cyclization process under mild reaction conditions. The structure of 3-methoxycarbonyl-4-hydroxy coumarin has been established by X-ray diffraction analysis and its geometry was compared with optimized parameters by means of DFT calculations.