Finding Substructures of Molecules for Predicting Biological Activity
Heiko Hofer · Qucosa (Saxon State and University Library Dresden) · 2003
The main task of drug discovery is to find novel bioactive molecules. Bioactive molecules are for instance compounds that protect human cells against a virus. The context for this diploma thesis is the prediction of biological activity. The basis of the approach is a database of molecules, which a represented by their two dimensional structure. We analyse this database to find fragments that can be used to classify a novel molecule to the class of active molecules or to the class of inactive molecules.