Artificial Neural Networks (ANNs) are being used increasingly to predict and forecast water resources variables. In this paper, the steps that should be followed in the development of such models are outlined. These include the choice of performance criteria, the division and pre-processing of the available data, the determination of appropriate model inputs and network architecture, optimisation of the connection weights (training) and model validation. The options available to modellers at each of these steps are discussed and the issues that should be considered are highlighted. A review of 43 papers dealing with the use of neural network models for the prediction and forecasting of water resources variables is undertaken in terms of the modelling process adopted. In all but two of the papers reviewed, feedforward networks are used. The vast majority of these networks are trained using the backpropagation algorithm. Issues in relation to the optimal division of the available data, data pre-processing and the choice of appropriate model inputs are seldom considered. In addition, the process of choosing appropriate stopping criteria and optimising network geometry and internal network parameters is generally described poorly or carried out inadequately. All of the above factors can result in non-optimal model performance and an inability to draw meaningful comparisons between different models. Future research efforts should be directed towards the development of guidelines which assist with the development of ANN models and the choice of when ANNs should be used in preference to alternative approaches, the assessment of methods for extracting the knowledge that is contained in the connection weights of trained ANNs and the incorporation of uncertainty into ANN models.

Neural networks for the prediction and forecasting of water resources variables: a review of modelling issues and applications

This paper emphasizes the importance of rigorous validation as a crucial, integral component of Quantitative Structure Property Relationship (QSPR) model development. We consider some examples of published QSPR models, which in spite of their high fitted accuracy for the training sets and apparent mechanistic appeal, fail rigorous validation tests, and, thus, may lack practical utility as reliable screening tools. We present a set of simple guidelines for developing validated and predictive QSPR models. To this end, we discuss several validation strategies including (1) randomization of the modelled property, also called Y-scrambling, (2) multiple leave-many-out cross-validations, and (3) external validation using rational division of a dataset into training and test sets. We also highlight the need to establish the domain of model applicability in the chemical space to flag molecules for which predictions may be unreliable, and discuss some algorithms that can be used for this purpose. We advocate the broad use of these guidelines in the development of predictive QSPR models.

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

This article reviews some of the recent advances on FTIR spectroscopy in areas related to natural tissues and cell biology. It is the second review publication resulting from a detailed study on the applications of spectroscopic methods in biological studies and summarizes some of the most widely used peak frequencies and their assignments. The aim of these studies is to prepare a database of molecular fingerprints, which will help researchers in defining the chemical structure of the biological tissues introducing most of the important peaks present in the natural tissues. In spite of applying different methods, there seems to be a considerable similarity in defining the peaks of identical areas of the FTIR spectra. As a result, it is believed that preparing a unique collection of the frequencies encountered in FTIR spectroscopic studies can lead to significant improvements both in the quantity and quality of research and their outcomes. This article is the first review of its kind that provides...

Fourier Transform Infrared (FTIR) Spectroscopy of Biological Tissues

The characteristics of the OPLS method have been investigated for the purpose of discriminant analysis (OPLS-DA). We demonstrate how class-orthogonal variation can be exploited to augment classific ...

OPLS discriminant analysis: combining the strengths of PLS-DA and SIMCA classification†

This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and environmental QSARs. Useful diagnostic tools and data analytical approaches are highlighted and exemplified. Particular emphasis is given to the question of how to define the applicability borders of a QSAR and how to estimate parameter and prediction uncertainty. The article ends with a discussion regarding QSAR acceptability criteria. This discussion contains a list of recommended acceptability criteria, and we give reference values for important QSAR performance statistics. Finally, we emphasize that rigorous and independent validation of QSARs is an essential step toward their regulatory acceptance and implementation.

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

Partial least squares discriminant analysis (PLSDA), Bayesian regularized artificial neural network (BRANN), and support vector machine (SVM) methodologies were compared by their ability to classify substrates and nonsubstrates of 12 isoforms of human UDP-glucuronosyltransferase (UGT), an enzyme “superfamily” involved in the metabolism of drugs, nondrug xenobiotics, and endogenous compounds. Simple two-dimensional descriptors were used to capture chemical information. For each data set, 70% of the data were used for training, and the remainder were used to assess the generalization performance. In general, the SVM methodology was able to produce models with the best predictive performance, followed by BRANN and then PLSDA. However, a small number of data sets showed either equivalent or better predictability using PLSDA, which may indicate relatively linear relationships in these data sets. All SVM models showed predictive ability (>60% of test set predicted correctly) and five out of the 12 test sets sho...

Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP‐Glucuronosyltransferase Isoforms.

As the activity of synthesised bioactive compounds increases, it becomes more difficult to discover new chemical entities with substantial advantages. The average number of compounds synthesized in order to obtain a commercial candidate has risen from 10,000 to around 40–50,000. The recently-developed combinatorial methods greatly increase the numbers of compounds synthesized and tested but generate very large amounts of data. Clearly it has become very important to find new methods for extracting useful molecular design information from these large qauntities of structure-activity data. The data sets which derive from combinatorial chemistry and high throughput screening are often so massive that QSAR is the method of choice. The method, using multivariate statistics, was developed by Hansch and Fujital, and it has been successfully applied to many drug and agrochemical design problems.

Frank R. Burden

Papers

Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP‐Glucuronosyltransferase Isoforms.

The Computer Simulation of High Throughput Screening of Bioactive Molecules

The potential function of ArHF

Quadrupol-hyperfeinstruktur im mikrowellenspektrum von pyrazol

Triatomic molecules: meeting places for experiment and theory