Department of Electronics and Information, Politecnico di Milano, Milan, Italy.
SAR QSAR Environ Res. 2013;24(5):365-83. doi: 10.1080/1062936X.2013.773376. Epub 2013 May 28.
This work proposes a new structure-activity relationship (SAR) approach to mine molecular fragments that act as structural alerts for biological activity. The entire process is designed to fit with human reasoning, not only to make the predictions more reliable but also to permit clear control by the user in order to meet customized requirements. This approach has been tested on the mutagenicity endpoint, showing marked prediction skills and, more interestingly, bringing to the surface much of the knowledge already collected in the literature as well as new evidence.
本研究提出了一种新的结构-活性关系 (SAR) 方法，用于挖掘具有生物活性的结构警示分子片段。整个过程旨在符合人类的推理方式，不仅使预测更加可靠，而且使用户能够进行明确的控制，以满足定制化的需求。该方法已在致突变终点上进行了测试，显示出显著的预测能力，更有趣的是，它揭示了文献中已经收集到的大量知识以及新的证据。
