Molecular challenges in modern chemometrics

Since the very beginning of the discipline, chemometrics has mainly focussed on analytical chemical problems such as calibration. With the growing importance of databases and applications in medicinal and computational chemistry, the domains of analytical chemistry and chemometrics have been enlarged significantly in recent years. Especially the relation between molecular structure and function has become of considerable interest. Despite the huge quantities of data that are available nowadays, it is often difficult to recognise and extract relevant chemical information for the problem at hand. One of the main obstacles is the definition of an appropriate representation of a molecule. Although a variety of different representations are used, none are generally applicable. This paper focuses on the challenges that arise in the chemometrical analysis of molecular structures, the relation between structure and function and the relation between molecular representation and chemometrical modelling. Exciting opportunities for further research are illustrated using an example concerning the prediction of co-crystallisation behaviour for small organic molecules with cephalosporin antibiotics. ©1999 Elsevier Science B.V. All rights reserved.

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