Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
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DOI：
10.1016/j.ijpharm.2011.03.058
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发表时间：
2011-10-14
影响因子：
5.8
通讯作者：
Cruz-Cabeza, Aurora J.
中科院分区：
文献类型：
--
作者：
Kazantsev, Andrei V.;Karamertzanis, Panagiotis G.;Cruz-Cabeza, Aurora J.
第五次国际晶体结构预测盲测的目标结构范围扩大到一个具有高度柔性的分子(苄基-（4-（4-甲基-5-（对甲基磺酰基）-1,3-噻唑-2-基）苯基）氨基甲酸酯，作为现代药物的挑战代表。参与盲测的两组独立预测了正确的结构。他们使用的方法进行了描述和对比，并讨论了处理这种复杂性分子的能力的含义。(C) 2011 Elsevier B.V.版权所有
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.