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519152 
Journal Article 
Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing 
Schneider, P; Tanrikulu, Y; Schneider, G 
2009 
Yes 
Current Medicinal Chemistry
ISSN: 0929-8673
EISSN: 1875-533X 
16 
3 
258-266 
English 
High-throughput screening campaigns are fuelled not only by corporate or "maximally diverse" compound collections, but increasingly accompanied by target-or bioactivity-focused selections of screening compounds. Computer-assisted library design methods aid in the compilation of focused molecule libraries. A prerequisite for application of any such computational approach is the definition of a reference set and a molecular similarity metric, based on which compound clustering and iterative virtual screening are performed. In this context the self-organizing map (SOM, Kohonen network) and variations thereof have found widespread application. SOMs cover such diverse fields of drug discovery as screening library design, scaffold-hopping, and repurposing. Here we present the concept of the SOM technique along with recent case studies. Advantages, limitations and potential future applications are critically discussed. 
Bioisosteric replacement; cheminformatics; chemical space; database; drug design; Kohonen network; lead-hopping; molecular similarity; virtual screening; tyrosine-phosphatase 1b; protein-coupled receptors; january-1 february; 2005; neural-networks; abandoned drugs; inhibitors; classification; antagonists; models; qsar