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Publication Detail
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJ
  • Publisher:
    ELSEVIER SCIENCE BV
  • Publication date:
    14/10/2011
  • Pagination:
    168, 178
  • Journal:
    INT J PHARMACEUT
  • Volume:
    418
  • Issue:
    2
  • Print ISSN:
    0378-5173
  • Language:
    EN
  • Keywords:
    Crystal structure prediction, Solid form screening, Blind tests, Polymorphism, Conformation, Global optimization, SMALL ORGANIC-MOLECULES, DISTRIBUTED MULTIPOLE ANALYSIS, FLEXIBLE MOLECULES, FORCE-FIELD, SOLID-STATE, POLYMORPHISM, MULTIDISCIPLINARY, SPECTROSCOPY, COCRYSTALS, ENERGIES
  • Addresses:
    Pantelides, CC
    Univ London Imperial Coll Sci Technol & Med
    Dept Chem Engn
    Ctr Proc Syst Engn
    London
    SW7 2AZ
    England
Abstract
The range of target structures in the fifth international blind test of crystal structure prediction was extended to include a highly flexible molecule, (benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate, as a challenge representative of modern pharmaceuticals. Two of the groups participating in the blind test independently predicted the correct structure. The methods they used are described and contrasted, and the implications of the capability to tackle molecules of this complexity are discussed. (C) 2011 Elsevier B.V. All rights reserved.
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