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Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Sabanés Zariquiey, Francesc; Pérez, Adrià; Majewski, Maciej; Gallicchio, Emilio; De Fabritiis, Gianni.
Affiliation
  • Sabanés Zariquiey F; Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aiguader 88, 08003 Barcelona, Spain.
  • Pérez A; Acellera Labs, C Dr Trueta 183, 08005 Barcelona, Spain.
  • Majewski M; Acellera Labs, C Dr Trueta 183, 08005 Barcelona, Spain.
  • Gallicchio E; Department of Chemistry, Brooklyn College of the City University of New York, New York, New York 11210, United States.
  • De Fabritiis G; PhD Program in Chemistry Graduate Center of the City University of New York, New York, New York 10016, United States.
J Chem Inf Model ; 63(8): 2438-2444, 2023 04 24.
Article in En | MEDLINE | ID: mdl-37042797
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Molecular Dynamics Simulation Type of study: Prognostic_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country: Country of publication:
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Molecular Dynamics Simulation Type of study: Prognostic_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2023 Document type: Article Affiliation country: Country of publication: