ArticleJournal of computer-aided molecular design2018
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching.
Article in Journal of computer-aided molecular design, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- On the relevance of query definition in the performance of 3D ligand-based virtual screening.Journal of computer-aided molecular design · 2024Article
- Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications.Molecules (Basel, Switzerland) · 2021Review
- Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships.Journal of computer-aided molecular design · 2019Article
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2 authors.
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Abstract
Shape similarity searching is a popular approach for ligand-based virtual screening on the basis of three-dimensional reference compounds. It is generally thought that well-defined experimentally determined binding modes of active reference compounds provide the best possible basis for shape searching. Herein, we show that experimental binding modes are not essential for successful shape similarity searching. Furthermore, we show that ensembles of analogs of X-ray ligands-in the absence of these ligands-further improve the search performance of single crystallographic reference compounds. This is even the case if ensembles of virtually generated analogs are used whose activity status is unknown. Taken together, the results of our study indicate that analog ensembles representing fuzzy reference states are effective starting points for shape similarity searching.
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