Combining pharmacophore models derived from DNA-encoded chemical libraries with structure-based exploration to predict Tankyrase 1 inhibitors.

Montoya, Alba L; Glavatskikh, Marta; Halverson, Brayden J; Yuen, Lik Hang; Schüler, Herwig; Kireev, Dmitri; Franzini, Raphael M

Montoya, Alba L; Glavatskikh, Marta; Halverson, Brayden J; Yuen, Lik Hang; Schüler, Herwig; Kireev, Dmitri; Franzini, Raphael M.

Afiliação

Montoya AL; Department of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA. Electronic address: alba.montoya@pharm.utah.edu.
Glavatskikh M; Center for Integrative Chemical Biology and Drug Discovery, UNC Eshelman School of Pharmacy, 301 Pharmacy Lane, University of North Carolina, Chapel Hill, NC, 27599, USA. Electronic address: mglv@email.unc.edu.
Halverson BJ; Department of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA. Electronic address: brayden.halverson@pharm.utah.edu.
Yuen LH; Department of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA.
Schüler H; Center for Molecular Protein Science, Department of Chemistry, Lund University, 22100, Lund, Sweden. Electronic address: herwig.schuler@biochemistry.lu.se.
Kireev D; Department of Chemistry, 36 Schlundt Hall, University of Missouri, Columbia, MO, 65211, USA. Electronic address: dmitri.kireev@missouri.edu.
Franzini RM; Department of Medicinal Chemistry, Skaggs College of Pharmacy, University of Utah, 30 S 2000 E, Salt Lake City, UT, 84112, USA; Huntsman Cancer Institute, University of Utah, 2000 Circle of Hope Dr., Salt Lake City, UT, 84112, USA. Electronic address: raphael.franzini@utah.edu.

Eur J Med Chem ; 246: 114980, 2023 Jan 15.

Article em En | MEDLINE | ID: mdl-36495630

Assuntos

Bibliotecas de Moléculas Pequenas; Tanquirases; Bibliotecas de Moléculas Pequenas/química; Farmacóforo; Tanquirases/metabolismo; Ligantes; Reprodutibilidade dos Testes; DNA/metabolismo

Palavras-chave

Computer-assisted drug discovery; DNA-encoded chemical libraries; Hit-to-lead development; Pharmacophores; TNKS1 inhibitors; Virtual screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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