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 : 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.
KeywordsSulfur Atom Search Tree Ring Extension Minimum Support Threshold Frequent Subgraph
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