Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

  • Kazantsev A
  • Karamertzanis P
  • Adjiman C
 et al. 
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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. © 2011 Elsevier B.V.

Author-supplied keywords

  • Blind tests
  • Conformation
  • Crystal structure prediction
  • Global optimization
  • Polymorphism
  • Solid form screening

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