Virtual Screening of a Chemically Diverse “Superscaffold” Library Enables Ligand Discovery for a Key GPCR Target

Author:

Grotsch Katharina12,Sadybekov Anastasiia V.3ORCID,Hiller Sydney12,Zaidi Saheem3,Eremin Dmitry12ORCID,Le Austen1,Liu Yongfeng45ORCID,Smith Evan Carlton67,Illiopoulis-Tsoutsouvas Christos67ORCID,Thomas Joice12ORCID,Aggarwal Shubhangi12ORCID,Pickett Julie E.45ORCID,Reyes Cesar2,Picazo Elias2ORCID,Roth Bryan L.485ORCID,Makriyannis Alexandros67ORCID,Katritch Vsevolod13ORCID,Fokin Valery V.12ORCID

Affiliation:

1. Department of Chemistry, the Bridge Institute, University of Southern California, Los Angeles 90089, California, United States

2. Loker Hydrocarbon Research Institute, University of Southern California, Los Angeles 90089, California, United States

3. Department of Quantitative and Computational Biology, University of Southern California, Los Angeles 90089, California, United States

4. Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill 27599, North Carolina, United States

5. Psychoactive Drug Screening Program, National Institute of Mental Health, School of Medicine, University of North Carolina, Chapel Hill 27599, North Carolina, United States

6. Department of Pharmaceutical Sciences, Center for Drug Discovery, Boston 02115, Massachusetts, United States

7. Department of Chemistry and Chemical Biology, Northeastern University, Boston 02115, Massachusetts, United States

8. Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill 27599, North Carolina, United States

Funder

University of North Carolina at Chapel Hill

National Institute on Drug Abuse

National Institute of Mental Health

National Institute of General Medical Sciences

Agilent Technologies

Publisher

American Chemical Society (ACS)

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