P. Schneider, Y. Tanrikulu and G. Schneider Pages 258 - 266 ( 9 )
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. Computerassisted 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,leadhopping,molecular similarity,virtual screening
, , Chair for Chem- and Bioinformatics, Institute of Organic Chemistry&Chemical Biology, CMP / LiFF / ZAFES, Johann Wolfgang Goethe-University, Siesmayerstr. 70, D-60323 Frankfurt am Main, Germany.