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Investigating Pharmacological Similarity by Charting Chemical Space
AstraZeneca R&D, Chem Innovat Ctr, Discovery Sci, SE-43183 Molndal, Sweden..
AstraZeneca R&D, Chem Innovat Ctr, Discovery Sci, SE-43183 Molndal, Sweden..
AstraZeneca R&D, Chem Innovat Ctr, Discovery Sci, SE-43183 Molndal, Sweden..
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Medicinal Chemistry, Division of Pharmacognosy.
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2015 (English)In: Journal of Chemical Information and Modeling, ISSN 1549-9596, E-ISSN 1549-960X, Vol. 55, no 11, 2375-2390 p.Article in journal (Refereed) Published
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Abstract [en]

In this study, biologically relevant areas of the chemical space were analyzed using ChemGPS-NP. This application enables comparing groups of ligands within a multidimensional space based on principle components derived from physicochemical descriptors. Also, 3D visualization of the ChemGPS-NP global map can be used to conveniently evaluate bioactive compound similarity and visually distinguish between different types or groups of compounds. To further establish ChemGPS-NP as a method to accurately represent the chemical space, a comparison with structure-based fingerprint has been performed. Interesting complementarities between the two descriptions of molecules were observed. It has been shown that the accuracy of describing molecules with physicochemical descriptors like in ChemGPS-NP is similar to the accuracy of structural fingerprints in retrieving bioactive molecules. Lastly, pharmacological similarity of structurally diverse compounds has been investigated in ChemGPS-NP space. These results further strengthen the case of using ChemGPS-NP as a tool to explore and visualize chemical space.

Place, publisher, year, edition, pages
2015. Vol. 55, no 11, 2375-2390 p.
National Category
Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-270633DOI: 10.1021/acs.jcim.5b00375ISI: 000365465400008PubMedID: 26484706OAI: oai:DiVA.org:uu-270633DiVA: diva2:890220
Funder
EU, FP7, Seventh Framework Programme, 606895-MedPlant ITN
Available from: 2016-01-01 Created: 2016-01-01 Last updated: 2017-12-01Bibliographically approved

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Vikeved, ElisabetBacklund, Anders

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