Molecular Fragment Mining for Drug Discovery
- Cite this paper as:
- Borgelt C., Berthold M.R., Patterson D.E. (2005) Molecular Fragment Mining for Drug Discovery. In: Godo L. (eds) Symbolic and Quantitative Approaches to Reasoning with Uncertainty. ECSQARU 2005. Lecture Notes in Computer Science, vol 3571. Springer, Berlin, Heidelberg
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 : 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.
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