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De Novo Design of κ-Opioid Receptor Antagonists Using a Generative Deep-Learning Framework.
Salas-Estrada, Leslie; Provasi, Davide; Qiu, Xing; Kaniskan, Husnu Ümit; Huang, Xi-Ping; DiBerto, Jeffrey F; Lamim Ribeiro, João Marcelo; Jin, Jian; Roth, Bryan L; Filizola, Marta.
Affiliation
  • Salas-Estrada L; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Provasi D; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Qiu X; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Kaniskan HÜ; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Huang XP; National Institute of Mental Health, Psychoactive Drug Screening Program, Department of Pharmacology, University of North Carolina School of Medicine, Chapel Hill, North Carolina 27599, United States.
  • DiBerto JF; National Institute of Mental Health, Psychoactive Drug Screening Program, Department of Pharmacology, University of North Carolina School of Medicine, Chapel Hill, North Carolina 27599, United States.
  • Lamim Ribeiro JM; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Jin J; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Roth BL; Mount Sinai Center for Therapeutics Discovery, Departments of Oncological Sciences and Neuroscience, Tisch Cancer Institute, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.
  • Filizola M; National Institute of Mental Health, Psychoactive Drug Screening Program, Department of Pharmacology, University of North Carolina School of Medicine, Chapel Hill, North Carolina 27599, United States.
J Chem Inf Model ; 63(16): 5056-5065, 2023 08 28.
Article in En | MEDLINE | ID: mdl-37555591
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Deep Learning / Opioid-Related Disorders Type of study: Guideline / Prognostic_studies Limits: Animals Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country: United States Country of publication: United States
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Deep Learning / Opioid-Related Disorders Type of study: Guideline / Prognostic_studies Limits: Animals Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country: United States Country of publication: United States