Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation
Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation
复制标题
DOI：
10.1021/ci300010y
复制
发表时间：
2012-04-01
影响因子：
5.6
通讯作者：
Liras, Spiros
中科院分区：
文献类型：
--
作者：
Guimaraes, Cristiano R. W.;Mathiowetz, Alan M.;Liras, Spiros
应用构象依赖的尺寸和极性的措施，以表征超过规则的5（Ro 5）空间的被动渗透。具体而言，回转半径，替代分子量，和三维极性表面积和广义玻恩/表面积脱水自由能，替代氢键供体和受体计数，计算模型的渗透构象超过35 000个分子。由此产生的指导方针的大小和极性，所描述的3D属性，应有助于设计的Ro 5违反被动渗透性。
The application of conformationally dependent measures of size and polarity to characterize beyond rule-of-5 (Ro5) space for passive permeation was investigated. Specifically, radius of gyration, an alternative to molecular weight, and three-dimensional polar surface area and the generalized Born/surface area dehydration free energy, alternatives to hydrogen-bond donor and acceptor counts, were computed on models of the permeating conformations of over 35 000 molecules. The resulting guidelines for size and polarity, described by the 3D properties, should aid the design of Ro5 violators with passive permeability.