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Toward Reducing hERG Affinities for DAT Inhibitors with a Combined Machine Learning and Molecular Modeling Approach.
Lee, Kuo Hao; Fant, Andrew D; Guo, Jiqing; Guan, Andy; Jung, Joslyn; Kudaibergenova, Mary; Miranda, Williams E; Ku, Therese; Cao, Jianjing; Wacker, Soren; Duff, Henry J; Newman, Amy Hauck; Noskov, Sergei Y; Shi, Lei.
Affiliation
  • Lee KH; Computational Chemistry and Molecular Biophysics Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Fant AD; Computational Chemistry and Molecular Biophysics Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Guo J; Libin Cardiovascular Institute of Alberta, Cumming School of Medicine, University of Calgary, Calgary, Alberta T2N 4N1, Canada.
  • Guan A; Computational Chemistry and Molecular Biophysics Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Jung J; Computational Chemistry and Molecular Biophysics Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Kudaibergenova M; Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
  • Miranda WE; Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
  • Ku T; Medicinal Chemistry Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Cao J; Medicinal Chemistry Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
  • Wacker S; Libin Cardiovascular Institute of Alberta, Cumming School of Medicine, University of Calgary, Calgary, Alberta T2N 4N1, Canada.
  • Duff HJ; Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
  • Newman AH; Achlys Inc., 7-126 Li Ka Shing Center for Health and Innovation, Edmonton, Alberta T6G 2E1, Canada.
  • Noskov SY; Libin Cardiovascular Institute of Alberta, Cumming School of Medicine, University of Calgary, Calgary, Alberta T2N 4N1, Canada.
  • Shi L; Medicinal Chemistry Section, Molecular Targets and Medications Discovery Branch, National Institute on Drug Abuse-Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States.
J Chem Inf Model ; 61(9): 4266-4279, 2021 09 27.
Article in En | MEDLINE | ID: mdl-34420294
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Cocaine / Dopamine Plasma Membrane Transport Proteins Type of study: Prognostic_studies Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2021 Document type: Article Affiliation country: United States
Fulltext
Add to My VHL
Print
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Cocaine / Dopamine Plasma Membrane Transport Proteins Type of study: Prognostic_studies Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2021 Document type: Article Affiliation country: United States