Molecular Fragment Mining for Drug Discovery

The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving this task is to analyze a database of known and tested molecules in order to find structural properties of molecules that determine whether a molecule will be active or inactive, so that future chemical tests can be focused on the most promising candidates. A promising approach to this task was presented in [2]: an algorithm for finding molecular fragments that discriminate between active and inactive molecules. In this paper we review this approach as well as two extensions: a special treatment of rings and a method to find fragments with wildcards based on chemical expert knowledge.

• Type: Conference
• Year: 2005
• Where: ECSQARU
• Authors: Christian Borgelt, Michael R. Berthold, David E. Patterson
• Keywords: ECSQARU 2005, Future Chemical Tests, Inactive Molecules, Protect Human Cells