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 ChemistryBMC, Uppsala University, Uppsala, Sweden

Emma Danelius

Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg, Sweden

Stefan Peintner

Department of ChemistryBMC, 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 ChemistryBMC, 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 ChemistryBMC, Uppsala University, Uppsala, Sweden