ACS Omega
(Sep 2018)
Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
- Vasanthanathan Poongavanam,
- Emma Danelius,
- Stefan Peintner,
- Lilian Alcaraz,
- Giulia Caron,
- Maxwell D. Cummings,
- Stanislaw Wlodek,
- Mate Erdelyi,
- Paul C. D. Hawkins,
- Giuseppe Ermondi,
- Jan Kihlberg
Affiliations
- Vasanthanathan Poongavanam
- Department of ChemistryBMC, Uppsala University, Uppsala, Sweden
- Emma Danelius
- Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg, Sweden
- Stefan Peintner
- Department of ChemistryBMC, Uppsala University, Uppsala, Sweden
- Lilian Alcaraz
- Medicinal Chemistry, Johnson & Johnson Innovation, London, U.K.
- Giulia Caron
- Department of Molecular Biotechnology and Health Sciences, University of Torino, Torino, Italy
- Maxwell D. Cummings
- Janssen Research & Development, Spring House, Pennsylvania, United States
- Stanislaw Wlodek
- OpenEye Scientific Software, Santa Fe, New Mexico, United States
- Mate Erdelyi
- Department of ChemistryBMC, Uppsala University, Uppsala, Sweden
- Paul C. D. Hawkins
- OpenEye Scientific Software, Santa Fe, New Mexico, United States
- Giuseppe Ermondi
- Department of Molecular Biotechnology and Health Sciences, University of Torino, Torino, Italy
- Jan Kihlberg
- Department of ChemistryBMC, Uppsala University, Uppsala, Sweden
- DOI
-
https://doi.org/10.1021/acsomega.8b01379
- Journal volume & issue
-
Vol. 3,
no. 9
pp.
11742
– 11757
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