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Exploring Polypharmacology in Drug Design.
Göteborgs Universitet; Universidad de la Republica, URY.ORCID iD: 0000-0002-6711-4972
Göteborgs universitet.
2018 (English)In: Methods in Molecular Biology, ISSN 1064-3745, E-ISSN 1940-6029, Vol. 1824, p. 229-243Article in journal (Refereed) Published
Abstract [en]

Nowadays it is widely accepted that one compound can be able to hit several targets at once. This "magic shotgun" approach for drug development properly describes the mechanism of biomolecular recognition. The need to take into account the polypharmacology in structure-based drug design has led to the development of several computational tools. Here we present a computational protocol to identify promising compounds against several biological targets, a protocol known as inverse docking.

Place, publisher, year, edition, pages
2018. Vol. 1824, p. 229-243
Keywords [en]
Docking score normalization, Inverse docking, Multi-target docking, Polypharmacology, Selectivity, Target-fishing experiments
National Category
Bioinformatics (Computational Biology)
Research subject
Biology
Identifiers
URN: urn:nbn:se:kau:diva-80255DOI: 10.1007/978-1-4939-8630-9_13PubMedID: 30039410OAI: oai:DiVA.org:kau-80255DiVA, id: diva2:1468291
Available from: 2020-09-17 Created: 2020-09-17 Last updated: 2022-05-18Bibliographically approved

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Saenz Mendez, Patricia

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