Vedani Angelo, Dobler Max, Lill Markus A
Biographics Laboratory 3R, Friedensgasse 35, 4056 Basel, Switzerland.
J Med Chem. 2005 Jun 2;48(11):3700-3. doi: 10.1021/jm050185q.
We present a concept for the in silico simulation of adverse effects triggered by drugs and chemicals. The underlying philosophy combines flexible docking (software Yeti) for the identification of the binding mode(s) and 6D-QSAR (software Quasar) for their quantification. The results obtained for 106 diverse molecules binding to the estrogen receptor (q2 = 0.903; p2 = 0.885) suggest that our approach is suitable for the identification of an endocrine-disrupting potential associated with drugs and chemicals.
我们提出了一种用于计算机模拟药物和化学物质引发的不良反应的概念。其基本理念是将用于确定结合模式的灵活对接（软件Yeti）和用于对其进行量化的6D-QSAR（软件Quasar）相结合。对106种与雌激素受体结合的不同分子所获得的结果（q2 = 0.903；p2 = 0.885）表明，我们的方法适用于识别与药物和化学物质相关的内分泌干扰潜力。
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