title: Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
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.
authors.affiliation: Centre for Process Systems Engineering, Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, UK.
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Kazantsev
authors.forename: Panagiotis G
authors.initials: PG
authors.lastname: Karamertzanis
authors.forename: Claire S
authors.initials: CS
authors.lastname: Adjiman
authors.forename: Constantinos C
authors.initials: CC
authors.lastname: Pantelides
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Price
authors.forename: Peter T A
authors.initials: PT
authors.lastname: Galek
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: Aurora J
authors.initials: AJ
authors.lastname: Cruz-Cabeza
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D016037:Single-Blind Method; D012984:Software
chemical_list: D004364:Pharmaceutical Preparations