
Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.
Publication
, Journal Article
Rodrigues, T; Hauser, N; Reker, D; Reutlinger, M; Wunderlin, T; Hamon, J; Koch, G; Schneider, G
Published in: Angewandte Chemie (International ed. in English)
January 2015
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.
Duke Scholars
Altmetric Attention Stats
Dimensions Citation Stats
Published In
Angewandte Chemie (International ed. in English)
DOI
EISSN
1521-3773
ISSN
1433-7851
Publication Date
January 2015
Volume
54
Issue
5
Start / End Page
1551 / 1555
Related Subject Headings
- Serotonin 5-HT2 Receptor Antagonists
- Receptor, Serotonin, 5-HT2B
- Protein Binding
- Organic Chemistry
- Microfluidics
- Ligands
- Humans
- Drug Design
- Computer-Aided Design
- Amines
Citation
APA
Chicago
ICMJE
MLA
NLM
Rodrigues, T., Hauser, N., Reker, D., Reutlinger, M., Wunderlin, T., Hamon, J., … Schneider, G. (2015). Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. Angewandte Chemie (International Ed. in English), 54(5), 1551–1555. https://doi.org/10.1002/anie.201410201
Rodrigues, Tiago, Nadine Hauser, Daniel Reker, Michael Reutlinger, Tiffany Wunderlin, Jacques Hamon, Guido Koch, and Gisbert Schneider. “Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.” Angewandte Chemie (International Ed. in English) 54, no. 5 (January 2015): 1551–55. https://doi.org/10.1002/anie.201410201.
Rodrigues T, Hauser N, Reker D, Reutlinger M, Wunderlin T, Hamon J, et al. Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. Angewandte Chemie (International ed in English). 2015 Jan;54(5):1551–5.
Rodrigues, Tiago, et al. “Multidimensional de novo design reveals 5-HT2B receptor-selective ligands.” Angewandte Chemie (International Ed. in English), vol. 54, no. 5, Jan. 2015, pp. 1551–55. Epmc, doi:10.1002/anie.201410201.
Rodrigues T, Hauser N, Reker D, Reutlinger M, Wunderlin T, Hamon J, Koch G, Schneider G. Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. Angewandte Chemie (International ed in English). 2015 Jan;54(5):1551–1555.

Published In
Angewandte Chemie (International ed. in English)
DOI
EISSN
1521-3773
ISSN
1433-7851
Publication Date
January 2015
Volume
54
Issue
5
Start / End Page
1551 / 1555
Related Subject Headings
- Serotonin 5-HT2 Receptor Antagonists
- Receptor, Serotonin, 5-HT2B
- Protein Binding
- Organic Chemistry
- Microfluidics
- Ligands
- Humans
- Drug Design
- Computer-Aided Design
- Amines