Abstract：
Receptor-binding tests for the receptors of various substances are widely employed to identify drug candidates and predict the biological effects of chemical substances. Here, the results of chemicals binding to estrogen receptor (ER) reported in a validation study of the Organization for Economic Cooperation and Development TG 455 and the Hansen solubility parameter (HSP) values of the test substances were compared and examined using the Hansen sphere method, thus predicting potential HSPs that correspond to the ER-binding domain of agonists. Based on the results of the validation study and the HSP values of the test chemicals, a Hansen solubility sphere was created, and the ER potential parameter corresponding to the ER was obtained. The binding potential of the test substances to ER was predicted by comparing this potential parameter with the HSP of each test substance. These results indicate that ER binding properties can be predicted with high accuracy using the concept of HSP.
摘要：
用于各种物质的受体的受体结合测试被广泛用于鉴定候选药物和预测化学物质的生物效应。这里,在经济合作与发展组织TG455的验证研究中报告的与雌激素受体（ER）结合的化学物质的结果以及使用Hansen球体方法对测试物质的Hansen溶解度参数（HSP）值进行了比较和检查，从而预测对应于激动剂的ER结合结构域的潜在HSP。根据验证研究的结果和测试化学品的HSP值，创建了一个汉森溶解度球，得到与ER对应的ER电位参数。通过将该电位参数与每种测试物质的HSP进行比较来预测测试物质与ER的结合电位。这些结果表明，使用HSP的概念可以高精度地预测ER结合特性。
