ArticleJournal of computer-aided molecular design2013
Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocket.
Article in Journal of computer-aided molecular design, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Topoisomerase II as a target for repurposed antibiotics inIn silico pharmacology · 2021Review
- Molecular docking studies on thirteen fluoroquinolines with human topoisomerase II a and b.In silico pharmacology · 2016Article
- Inhibition of DNA-Topoisomerase I by Acylated Triterpene Saponins from Pittosporum angustifolium Lodd.Natural products and bioprospecting · 2016Article
- Ensemble pharmacophore meets ensemble docking: a novel screening strategy for the identification of RIPK1 inhibitors.Journal of computer-aided molecular design · 2014Article
- Novel DNA topoisomerase IIα inhibitors from combined ligand- and structure-based virtual screening.PloS one · 2014Article
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Authors and funding
4 authors.
Funding
Abstract
Purely structure-based pharmacophores (SBPs) are an alternative method to ligand-based approaches and have the advantage of describing the entire interaction capability of a binding pocket. Here, we present the development of SBPs for topoisomerase I, an anticancer target with an unusual ligand binding pocket consisting of protein and DNA atoms. Different approaches to cluster and select pharmacophore features are investigated, including hierarchical clustering and energy calculations. In addition, the performance of SBPs is evaluated retrospectively and compared to the performance of ligand- and complex-based pharmacophores. SBPs emerge as a valid method in virtual screening and a complementary approach to ligand-focussed methods. The study further reveals that the choice of pharmacophore feature clustering and selection methods has a large impact on the virtual screening hit lists. A prospective application of the SBPs in virtual screening reveals that they can be used successfully to identify novel topoisomerase inhibitors.
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