Molecular transformations as a way of finding and exploiting consistent local QSAR
Molecular transformations as a way of finding and exploiting consistent local QSAR
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DOI：
10.1021/ci0503208
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发表时间：
2006-01-01
影响因子：
5.6
通讯作者：
Culberson, JC
中科院分区：
文献类型：
--
作者：
Sheridan, RP;Hunt, P;Culberson, JC
“转化”的概念，即对化学结构进行微小的改变，例如去除或替换取代基，是化学家所熟悉的。我们提出了两种在计算机中表示变换的方法，作为子结构描述符差异向量，以及消除最大公共子结构后剩余的原子集。可以明智地过滤此类转换，并且很容易将一种转换与另一种转换进行比较。这些表示有两个应用。首先，我们可以使用这些方法自动组织和显示密切相关的化合物集，以便可以轻松查看数据集中任何一致的局部 QSAR，即 T-ANALYZE 应用程序。其次，我们可以建议化学家如何根据该活动的局部 QSAR 将“现有”分子更改为更活跃的分子，即 T-MORPH 应用程序。
The idea of a "transformation", making a small change to a chemical structure, for instance removing or replacing a substituent, is familiar to chemists. We suggest two ways of representing a transformation in silico, as a substructure descriptor difference vector, and as the set of atoms remaining once a maximum common substructure is eliminated. Such transformations can be filtered sensibly, and it is easy to compare one transformation to another. These representations have two applications. First, we can use these methods to automatically organize and display sets of closely related compounds such that any consistent local QSAR in a data set can be easily seen, the T-ANALYZE application. Second, we can suggest to a chemist how to change a molecule "on hand" to a more active one based on local QSAR for that activity, the T-MORPH application.