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Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wall, Ian D; Graves, Alan P; Green, Darren; Coveney, Peter V.
Afiliação
  • Wan S; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.
  • Bhati AP; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.
  • Wright DW; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.
  • Wall ID; GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.
  • Graves AP; GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States.
  • Green D; GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.
  • Coveney PV; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.
J Chem Inf Model ; 62(10): 2561-2570, 2022 05 23.
Article em En | MEDLINE | ID: mdl-35508076
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Amidas / Isoxazóis Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Amidas / Isoxazóis Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article