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Mining for bioactive scaffolds with scaffold networks – improved compound set enrichment from primary screening data.

Varin, Thibault and Schuffenhauer, Ansgar and Ertl, Peter and Renner, Steffen (2011) Mining for bioactive scaffolds with scaffold networks – improved compound set enrichment from primary screening data. Journal of Chemical Information and Modeling. ISSN 1549-9596

Abstract

Identification of meaningful chemical patterns in today´s increasing amounts of high throughput generated bioactivity data is an increasingly important challenge for successful drug discovery. Here we present the scaffold network as a novel approach for mapping and navigation of chemical and biological space. Scaffold network represents the chemical space of a library of molecules by all molecular scaffolds and smaller “parent” scaffolds generated thereof by the pruning of rings, effectively leading to a network of common scaffold substructure relationships. This algorithm provides an extension of the scaffold tree algorithm that, instead of a network, generates a tree relationship between a heuristically rule based selected subset of “parent” scaffolds. The approach was evaluated for the identification of statistically significantly active scaffolds from primary screening data, where scaffold tree has already been shown to be successful. Due to the exhaustive enumeration of smaller scaffolds and the full enumeration of relationships between these, about the double amount of statistically significant active scaffolds was identified compared to the scaffold tree based approach. We suggest vsiualizing of scaffold networks as islands of active scaffolds.

Item Type: Article
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Additional Information: archiving not formally supported by this publisher
Keywords: compound set enrichment, scaffold tree, hts, scaffold network, primary screen, classification
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Date Deposited: 13 Oct 2015 13:15
Last Modified: 13 Oct 2015 13:15
URI: https://oak.novartis.com/id/eprint/4436

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