Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri, 2, 20156 Milano, Italy.
National Institute of Chemistry, SI-1000 Ljubljana, Slovenia.
Int J Mol Sci. 2023 Jan 20;24(3):2058. doi: 10.3390/ijms24032058.
A simulation of the effect of metal nano-oxides at various concentrations (25, 50, 100, and 200 milligrams per millilitre) on cell viability in THP-1 cells (%) based on data on the molecular structure of the oxide and its concentration is proposed. We used a simplified molecular input-line entry system (SMILES) to represent the molecular structure. So-called quasi-SMILES extends usual SMILES with special codes for experimental conditions (concentration). The approach based on building up models using quasi-SMILES is self-consistent, i.e., the predictive potential of the model group obtained by random splits into training and validation sets is stable. The Monte Carlo method was used as a basis for building up the above groups of models. The CORAL software was applied to building the Monte Carlo calculations. The average determination coefficient for the five different validation sets was R = 0.806 ± 0.061.
提出了一种基于氧化物分子结构及其浓度数据，模拟不同浓度（25、50、100 和 200 毫克/毫升）金属纳米氧化物对 THP-1 细胞活力影响的方法。我们使用简化分子线性输入系统（SMILES）来表示分子结构。所谓的准 SMILES 用特殊代码扩展了通常的 SMILES，用于表示实验条件（浓度）。基于使用准 SMILES 构建模型的方法是自洽的，即通过随机分割训练集和验证集获得的模型组的预测能力是稳定的。蒙特卡罗方法被用作构建上述模型组的基础。CORAL 软件用于构建蒙特卡罗计算。五个不同验证集的平均确定系数 R = 0.806 ± 0.061。
