Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing

Title: Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing

Volume: 16 Issue: 3

Author(s): P. Schneider, Y. Tanrikulu and G. Schneider

Affiliation:

Keywords: Bioisosteric replacement, cheminformatics, chemical space, database, drug design, Kohonen network, leadhopping, molecular similarity, virtual screening

Abstract: 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.

Cite this article as:

Schneider P., Tanrikulu Y. and Schneider G., Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing, Current Medicinal Chemistry 2009; 16 (3) . https://dx.doi.org/10.2174/092986709787002655