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- W2028974799 abstract "Ligand-based virtual screening and computational hit expansion methods undoubtedly facilitate the finding of novel active chemical entities, utilizing already existing knowledge of active compounds. It has been demonstrated that the parallel execution of complementary similarity search methods enhances the performance of such virtual screening campaigns. In this article, we examine the use of virtualized template (query, seed) structures as an extension to common search methods, such as fingerprint and pharmacophore graph-based similarity searches. We demonstrate that template virtualization by bioisosteric enumeration and other rule-based methods, in combination with standard similarity search techniques, represents a powerful approach for hit expansion following high-throughput screening campaigns. The reliability of the methods is demonstrated by four different test data sets representing different target classes and two hit finding case studies on the epigenetic targets G9a and LSD1." @default.
- W2028974799 created "2016-06-24" @default.
- W2028974799 creator A5004560285 @default.
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- W2028974799 date "2013-04-19" @default.
- W2028974799 modified "2023-10-07" @default.
- W2028974799 title "Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures" @default.
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- W2028974799 doi "https://doi.org/10.1021/ci400059p" @default.
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