Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
复制标题
使用量子自相似性测量识别活性分子位点
DOI：
10.1021/ci000160u
复制
发表时间：
2001
期刊：
影响因子：
--
通讯作者：
R. Ponec
中科院分区：
文献类型：
--
作者：
Lluís Amat;E. Besalú;R. Carbó;R. Ponec
提出了一种新的QSAR理论模型构建方法。这种技术，基于系统地使用量子相似性措施作为理论分子描述符，打开了可能性本地化和确定的药物分子的生物活性部分的位置的情况下，药效团的性质是未知的。为了测试这种新方法的可靠性，该方法已被应用于研究类固醇结合皮质类固醇结合人球蛋白。所研究的分子涉及31种Cramer类固醇，通常用作QSAR研究中的基准集。它已被证明，理论QSAR模型的基础上，本程序是上级那些来自替代现有的方法。此外，还提出了一种新的多参数QSAR模型统计显著性的度量方法。
A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systematic use of quantum similarity measures as theoretical molecular descriptors, opens the possibility to localize and to identify the position of the bioactive part of drug molecules in situations, where the nature of the pharmacophore is not known. To test the reliability of this new approach, the method has been applied to the study of steroids binding to corticosteroid-binding human globulin. The studied molecules involved the set of 31 Cramer's steroids, often used as a benchmark set in QSAR studies. It has been shown that theoretical QSAR models based on the present procedure are superior to those derived from alternative existing approaches. In addition, a new method to measure the statistical significance of multiparameter QSAR models is also proposed.