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. (C) 1999 Elsevier Science B.V. All rights reserved.
Author Keywords:molecular structure, QSAR, cephalosporins, co-crystallisation
KeyWords Plus:GENETIC ALGORITHMS, CLUSTER-ANALYSIS, CONFORMATIONS, DESCRIPTORS, DNA
Addresses:Wehrens R, Catholic Univ Nijmegen, NSR RIM Res Ctr, Dept Analyt Chem, Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands.Catholic Univ Nijmegen, NSR RIM Res Ctr, Dept Analyt Chem, NL-6525 ED Nijmegen, Netherlands.Catholic Univ Nijmegen, NSR RIM Res Ctr, Dept Inorgan Chem, NL-6525 ED Nijmegen, Netherlands.Catholic Univ Nijmegen, NSR RIM Res Ctr, Dept Organ Chem, NL-6525 ED Nijmegen, Netherlands.
Publisher:ELSEVIER SCIENCE BV, AMSTERDAM
IDS Number:264VT
ISSN:0003-2670