Indexing and mining topological patterns for drug discovery

Increased availability of large repositories of chemical compounds has created new challenges and opportunities for the application of data-mining and indexing techniques to problems in chemical informatics. The primary goal in analysis of molecular databases is to identify structural patterns that can predict biological activity. Two of the most popular approaches to representing molecular topologies are graphs and 3D geometries. As a result, the problem of indexing and mining structural patterns map to indexing and mining patterns from graph and 3D geometric databases. In this tutorial, we will first introduce the problem of drug discovery and how computer science plays a critical role in that process. We will then proceed by introducing the problem of performing subgraph and similarity searches on large graph databases. Due to the NP-hardness of the problems, a number of heuristics have been designed in recent years and the tutorial will present an overview of those techniques. Ne...

• Type: Journal
• Year: 2012
• Where: EDBT
• Authors: Sayan Ranu, Ambuj K. Singh
• Keywords: Application Of Data Mining, Computer Science Problems, Database, EDBT 2012, Graph Databases