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.
Keywords: Bioisosteric replacement, cheminformatics, chemical space, database, drug design, Kohonen network, leadhopping, molecular similarity, virtual screening
Current Medicinal Chemistry
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.
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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
DOI https://dx.doi.org/10.2174/092986709787002655 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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