相关理想指数：皮肤渗透 QSAR 模型预测性的标准？
The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?
机构信息
IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy.
IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy.
出版信息
Sci Total Environ. 2017 May 15;586:466-472. doi: 10.1016/j.scitotenv.2017.01.198. Epub 2017 Feb 11.
New criterion of the predictive potential of quantitative structure-property/activity relationships (QSPRs/QSARs) is suggested. This criterion is calculated with utilization of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The utilization of this criterion improves the predictive potential of QSAR models of dermal permeability coefficient, logKp (cm/h).
提出了定量构效关系（QSARs）预测能力的新准则。该准则是利用校准集终点的实验值和计算值之间的相关系数计算得出的，同时考虑了实验值和计算值之间的正偏差和负偏差。该准则的利用提高了皮肤渗透系数（logKp（cm/h））QSAR 模型的预测能力。
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