Centre for Process Systems Engineering, Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, UK.
Int J Pharm. 2011 Oct 14;418(2):168-78. doi: 10.1016/j.ijpharm.2011.03.058. Epub 2011 Apr 8.
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.
此次第五届国际晶体结构预测盲测的目标结构范围扩大到包括一个高度灵活的分子，（苄基-（4-（4-甲基-5-（对甲苯磺酰基）-1,3-噻唑-2-基）苯基）氨基甲酸酯），作为现代药物的一个具有挑战性的代表。参与盲测的两个小组独立预测了正确的结构。描述并对比了他们使用的方法，并讨论了处理这种复杂性分子的能力的意义。
