Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Poongavanam, Vasanthanathan; Danelius, Emma; Peintner, Stefan; Alcaraz, Lilian; Caron, Giulia; Cummings, Maxwell D; Wlodek, Stanislaw; Erdelyi, Mate; Hawkins, Paul C D; Ermondi, Giuseppe; Kihlberg, Jan.

Afiliação

Poongavanam V; Department of Chemistry-BMC, Uppsala University, Box 576, SE-75123 Uppsala, Sweden.
Danelius E; Department of Chemistry and Molecular Biology, University of Gothenburg, Kemivägen 10, SE-41296 Gothenburg, Sweden.
Peintner S; Department of Chemistry-BMC, Uppsala University, Box 576, SE-75123 Uppsala, Sweden.
Alcaraz L; Medicinal Chemistry, Johnson & Johnson Innovation, One Chapel Place, London W1G 0BG, U.K.
Caron G; Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135 Torino, Italy.
Cummings MD; Janssen Research & Development, 1400 McKean Road, Spring House, Pennsylvania 19477, United States.
Wlodek S; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, New Mexico 87508, United States.
Erdelyi M; Department of Chemistry-BMC, Uppsala University, Box 576, SE-75123 Uppsala, Sweden.
Hawkins PCD; The Swedish NMR Centre, Medicinaregatan 5, SE-405 30 Gothenburg, Sweden.
Ermondi G; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, New Mexico 87508, United States.
Kihlberg J; Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135 Torino, Italy.

ACS Omega ; 3(9): 11742-11757, 2018 Sep 30.

Article em En | MEDLINE | ID: mdl-30320271

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article