Use of 3D QSAR models for database screening: A feasibility study
Use of 3D QSAR models for database screening: A feasibility study
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DOI：
10.1021/ci7002945
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发表时间：
2008-02-01
影响因子：
5.6
通讯作者：
Klebe, Gerhard
中科院分区：
文献类型：
--
作者：
Hillebrecht, Alexander;Klebe, Gerhard
考察了三维QSAR方法（CoMFA、CoMSIA）在数据库筛选中的适用性和适用范围。一个协议需要最小的用户干预已经建立对齐训练和测试集分子使用FlexS。利用人类碳酸酐酶（hCA）的模型系统同工酶，对所有结果进行了举例分析，研究了对hCA 11的亲和力以及hCA I和hCA II之间的选择性。通过预测未包含在训练集中的663种化合物，并与基于片段（MACCS）或属性（VSA）描述符的2D QSAR模型进行比较，评估获得的模型的预测能力。预测能力是根据以下标准来评估的：数值的，关于预测的绝对准确性，分类的，描述将化合物分配到正确的活性类别的能力。
The applicability and scope of 3D QSAR methods (CoMFA, CoMSIA) to screen databases are examined. A protocol requiring minimal user intervention has been established to align training and test set molecules using FlexS. As model system isozymes of human carbonic anhydrase (hCA) are used, all results are exemplified studying affinity toward hCA 11 and selectivity between hCA I and II. The predictive power of the obtained models is assessed through prediction of 663 compounds not included in the training set and compared to 2D QSAR models derived from fragment (MACCS) or property (VSA) based descriptors. The predictive power is evaluated with respect to the following criteria: the numerical, concerning the absolute accuracy of prediction, and the categorical, characterizing the ability to assign a compound to the correct activity class.