Barker Edward J, Gardiner Eleanor J, Gillet Valerie J, Kitts Paula, Morris Jeff
Department of Information Studies and Krebs Institute for Biomolecular Research, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom.
J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):346-56. doi: 10.1021/ci0255937.
Reduced graphs provide summary representations of chemical structures. Here, a variety of different types of reduced graphs are compared in similarity searches. The reduced graphs are found to give comparable performance to Daylight fingerprints in terms of the number of active compounds retrieved. However, no one type of reduced graph is found to be consistently superior across a variety of different data sets. Consequently, a representative set of reduced graphs was chosen and used together with Daylight fingerprints in data fusion experiments. The results show improved performance in 10 out of 11 data sets compared to using Daylight fingerprints alone. Finally, the potential of using reduced graphs to build SAR models is demonstrated using recursive partitioning. An SAR model consistent with a published model is found following just two splits in the decision tree.
简化图提供了化学结构的概要表示。在此，在相似性搜索中对各种不同类型的简化图进行了比较。就检索到的活性化合物数量而言，发现简化图与Daylight指纹具有可比的性能。然而，没有一种类型的简化图在各种不同的数据集中始终表现出色。因此，选择了一组具有代表性的简化图，并在数据融合实验中与Daylight指纹一起使用。结果表明，与单独使用Daylight指纹相比，在11个数据集中有10个数据集的性能得到了改善。最后，使用递归划分展示了使用简化图构建SAR模型的潜力。在决策树中仅进行两次划分后，就找到了一个与已发表模型一致的SAR模型。
