A neural networks study of quinone compounds with trypanocidal activity

This work investigates neural network models for predicting the trypanocidal activity of 28 quinone compounds. Artificial neural networks (ANN), such as multilayer perceptrons (MLP) and Kohonen models, were employed with the aim of modeling the nonlinear relationship between quantum and molecular descriptors and trypanocidal activity. The calculated descriptors and the principal components were used as input to train neural network models to verify the behavior of the nets. The best model for both network models (MLP and Kohonen) was obtained with four descriptors as input. The descriptors were T(5) (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors provide information on the kind of interaction that occurs between the compounds and the biological receptor. Both neural network models used here can predict the trypanocidal activity of the quinone compounds with good agreement, with low errors in the testing set and a high correctness rate. Thanks to the nonlinear model obtained from the neural network models, we can conclude that electronic and structural properties are important factors in the interaction between quinone compounds that exhibit trypanocidal activity and their biological receptors. The final ANN models should be useful in the design of novel trypanocidal quinones having improved potency.

The Potential Of Kohonen Method For Classifying Rivers Focused On Regional Environmental Flow Determination With ELOHA

This article highlights the potential benefits that the Kohonen method has for the classification of rivers with similar characteristics by determining regional ecological flows using the ELOHA (Ecological Limits of Hydrologic Alteration) methodology. Currently, there are many methodologies for the classification of rivers, however none of them include the characteristics found in Kohonen method such as (i) providing the number of groups that actually underlie the information presented, (ii) used to make variable importance analysis, (iii) which in any case can display two-dimensional classification process, and (iv) that regardless of the parameters used in the model the clustering structure remains. In order to evaluate the potential benefits of the Kohonen method, 174 flow stations distributed along the great river basin “Magdalena-Cauca” (Colombia) were analyzed. 73 variables were obtained for the classification process in each case. Six trials were done using different combinations of variables and the results were validated against reference classification obtained by Ingfocol in 2010, whose results were also framed using ELOHA guidelines. In the process of validation it was found that two of the tested models reproduced a level higher than 80% of the reference classification with the first trial, meaning that more than 80% of the flow stations analyzed in both models formed invariant groups of streams.

Using performance measurement models for benefit realization with enterprise systems: The Queensland Government approach (Case Study)

A range of influences, technical and organizational, has encouraged the wide spread adaption of Enterprise Systems (ES). Nevertheless, there is a growing consensus that Enterprise Systems have in the many cases failed to provide the expected benefits to organizations. This paper presents ongoing research, which analyzes the benefits realization approach of the Queensland Government. This approach applies a modified Balance Scorecard. First, history and background of Queensland Government’s Enterprise Systems initiative is introduced. Second, the most common reasons for ES under performance are related. Third, relevant performance measurement models and the Balanced Scorecard in particular are discussed. Finally, the Queensland Government initiative is evaluated in light of this overview of current work in the area. In the current and future work, the authors aim to use their active involvement in Queensland Government’s benefits realization initiative for an Action Research based project investigating the appropriateness of the Balanced Scorecard for the purposes of Enterprise Systems benefits realization.