Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation-Reference-Cited by-同舟云学术

Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation

Published:2023-04-15 Issue:9 Volume:63 Page:2828-2841
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Sun Shan¹,Fushimi Makoto¹,Rossetti Thomas²,Kaur Navpreet²,Ferreira Jacob²,Miller Michael¹,Quast Jonathan³,van den Heuvel Joop⁴,Steegborn Clemens³^ORCID,Levin Lonny R.²^ORCID,Buck Jochen²,Myers Robert W.¹^ORCID,Kargman Stacia¹,Liverton Nigel¹,Meinke Peter T.¹²^ORCID,Huggins David J.¹⁵^ORCID

Affiliation:

1. Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States

2. Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States

3. Department of Biochemistry, University of Bayreuth, Bayreuth 95440, Germany

4. Helmholtz-Zentrum für Infektionsforschung, Braunschweig 38124, Germany

5. Department of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, New York 10065, United States

Funder

Takeda Pharmaceutical Company

Deutsche Forschungsgemeinschaft

Foundation for the National Institutes of Health

Memorial Sloan-Kettering Cancer Center

Rockefeller University