Zanni Riccardo, Gálvez-Llompart María, Gálvez Jorge, García-Domenech Ramón
Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avda. V.A. Estellés, s/n, 46100 Burjassot, Valencia, Spain.
Curr Comput Aided Drug Des. 2014;10(2):129-36. doi: 10.2174/157340991002140708105124.
The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against different biological or pharmacological targets. In simple terms, a single equation for multiple outputs. To emphasize more the importance of the mt-QSAR in the field of drug discovery, we also present a novel mt-QSAR model, made on purpose by our research group, for the prediction of the susceptibility of Gram + and Gram - anaerobic bacteria.
本综述的主要目的是总结多靶点定量构效关系（mt-QSAR）领域迄今为止最重要的研究成果，以强调该技术在过去十年中所获得的重要性。与传统的定量构效关系技术不同，多靶点定量构效关系允许计算给定化合物针对不同生物或药理靶点的活性概率。简单来说，就是一个用于多个输出的单一方程。为了更加强调多靶点定量构效关系在药物发现领域的重要性，我们还展示了一个由我们研究团队专门构建的新型多靶点定量构效关系模型，用于预测革兰氏阳性和革兰氏阴性厌氧菌的药敏性。
