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Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.
Marchese Robinson, Richard L; Geatches, Dawn; Morris, Chris; Mackenzie, Rebecca; Maloney, Andrew G P; Roberts, Kevin J; Moldovan, Alexandru; Chow, Ernest; Pencheva, Klimentina; Vatvani, Dinesh Ramesh Mirpuri.
Afiliación
  • Marchese Robinson RL; Centre for Digital Design of Drug Products, School of Chemical and Process Engineering , University of Leeds , Leeds LS2 9JT , United Kingdom.
  • Geatches D; Science and Technology Facilities Council , Daresbury Laboratory , Sci-Tech Daresbury , Warrington WA4 4AD , United Kingdom.
  • Morris C; Science and Technology Facilities Council , Daresbury Laboratory , Sci-Tech Daresbury , Warrington WA4 4AD , United Kingdom.
  • Mackenzie R; Science and Technology Facilities Council , Daresbury Laboratory , Sci-Tech Daresbury , Warrington WA4 4AD , United Kingdom.
  • Maloney AGP; Cambridge Crystallographic Data Centre , 12 Union Road , Cambridge CB2 1EZ , United Kingdom.
  • Roberts KJ; Centre for Digital Design of Drug Products, School of Chemical and Process Engineering , University of Leeds , Leeds LS2 9JT , United Kingdom.
  • Moldovan A; Centre for Digital Design of Drug Products, School of Chemical and Process Engineering , University of Leeds , Leeds LS2 9JT , United Kingdom.
  • Chow E; Pfizer Worldwide R&D , Ramsgate Road , Sandwich CT13 9NJ , United Kingdom.
  • Pencheva K; Pfizer Worldwide R&D , Ramsgate Road , Sandwich CT13 9NJ , United Kingdom.
  • Vatvani DRM; Cambridge Crystallographic Data Centre , 12 Union Road , Cambridge CB2 1EZ , United Kingdom.
J Chem Inf Model ; 59(11): 4778-4792, 2019 11 25.
Article en En | MEDLINE | ID: mdl-31638394
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Compuestos Orgánicos / Termodinámica / Preparaciones Farmacéuticas Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2019 Tipo del documento: Article País de afiliación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Compuestos Orgánicos / Termodinámica / Preparaciones Farmacéuticas Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2019 Tipo del documento: Article País de afiliación: Reino Unido