Toropov Andrey A, Toropova Alla P, Benfenati Emilio
Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy.
Toxicol Mech Methods. 2020 Oct;30(8):605-610. doi: 10.1080/15376516.2020.1801928. Epub 2020 Aug 14.
Predictive models for toxicity to are an important component of natural sciences. The present study aims to build up a predictive model for the endpoint using the so-called index of ideality of correlation (). Besides, the comparison of the predictive potential of these models with the predictive potential of models suggested in the literature is the task of the present study.
The Monte Carlo technique is a tool to build up the predictive model applied in this study. The molecular structure is represented via a simplified molecular input-line entry system (SMILES). The is a statistical characteristic sensitive to both the correlation coefficient and mean absolute error. Applying of the to build up quantitative structure-activity relationships (QSARs) for the toxicity to improves the predictive potential of those models for random splits into the training set and the validation set. The calculation was carried out with CORAL software (http://www.insilico.eu/coral).
The statistical quality of the suggested models is incredibly good for the external validation set, but the statistical quality of the models for the training set is modest. This is the paradox of ideal correlation, which is obtained with applying the
The Monte Carlo technique is a convenient and reliable way to build up a predictive model for toxicity to . The is a useful statistical criterion for building up predictive models as well as for the assessment of their statistical quality.
对[具体物质]毒性的预测模型是自然科学的重要组成部分。本研究旨在使用所谓的理想相关指数（[具体指数名称]）建立针对该终点的预测模型。此外，将这些模型的预测潜力与文献中建议的模型的预测潜力进行比较是本研究的任务。
蒙特卡罗技术是本研究中用于建立预测模型的一种工具。分子结构通过简化分子输入线输入系统（SMILES）表示。[具体指数名称]是一种对相关系数和平均绝对误差都敏感的统计特征。应用[具体指数名称]建立针对[具体物质]毒性的定量构效关系（QSARs）可提高这些模型对随机划分为训练集和验证集的预测潜力。计算使用CORAL软件（http://www.insilico.eu/coral）进行。
对于外部验证集，所建议模型的统计质量非常好，但训练集模型的统计质量一般。这就是理想相关的悖论，它是通过应用[具体方法或条件]获得的。
蒙特卡罗技术是建立针对[具体物质]毒性预测模型的一种方便且可靠的方法。[具体指数名称]是建立预测模型以及评估其统计质量的有用统计标准。
