Using chemometrics to explore molecular structure databases : clustering of biomacromolecular structures

Contains fulltext : 19043_usinchtoe.pdf (publisher's version ) (Open Access)Because the biological activity of biomacromolecules, like proteins, nucleic acids and polysaccharides, largely depends on the 3D conformation of the molecule, much effort is put in the elucidation of the spatial structures of such biomacromolecules. During the past few decades many elucidated conformations have been collected in databases. Initially these databases were only used to archive the data. Nowadays, it is realized that besides this direct information, indirect information (new scientific theories) can be extracted from these databases. Since the main goal of chemometrics can be described as maximizing the yield of chemical information and knowledge from analytical chemical data, it is believed that chemometrical methods can play an important role in this field. This thesis describes how chemometrical techniques can be used to discover new chemical knowledge in these databases, addressing both the molecular conformations as well as their behavior112 p