Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands
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Date
2015-01
Publication Type
Journal Article
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yes
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Abstract
We report a multi‐objective de novo design study driven by synthetic tractability and aimed at the prioritization of computer‐generated 5‐HT₂B receptor ligands with accurately predicted target‐binding affinities. Relying on quantitative bioactivity models we designed and synthesized structurally novel, selective, nanomolar, and ligand‐efficient 5‐HT₂B modulators with sustained cell‐based effects. Our results suggest that seamless amalgamation of computational activity prediction and molecular design with microfluidics‐assisted synthesis enables the swift generation of small molecules with the desired polypharmacology.
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Publication status
published
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Journal / series
Volume
54 (5)
Pages / Article No.
1551 - 1555
Publisher
Wiley-VCH
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Subject
Computer-assisted molecular design; Drug discovery; GPCR; Microfluidics; Organic synthesis
Organisational unit
03852 - Schneider, Gisbert / Schneider, Gisbert
Notes
Article first published online 4 December 2014.