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首页> 外文期刊>Archiv der Pharmazie >Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins
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Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins

机译：基于蒙特卡罗方法的青霉素与人血清蛋白结合的QSAR建模

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摘要

The binding of penicillins to human serum proteins was modeled with optimal descriptors based on the Simplified Molecular Input-Line Entry System (SMILES). The concentrations of protein-bound drug for 87 penicillins expressed as percentage of the total plasma concentration were used as experimental data. The Monte Carlo method was used as a computational tool to build up the quantitative structure-activity relationship (QSAR) model for penicillins binding to plasma proteins. One random data split into training, test and validation set was examined. The calculated QSAR model had the following statistical parameters: r(2) = 0.8760, q(2) = 0.8665, s = 8.94 for the training set and r(2) = 0.9812, q(2) = 0.9753, s = 7.31 for the test set. For the validation set, the statistical parameters were r(2) = 0.727 and s = 12.52, but after removing the three worst outliers, the statistical parameters improved to r(2) = 0.921 and s = 7.18. SMILES-based molecular fragments (structural indicators) responsible for the increase and decrease of penicillins binding to plasma proteins were identified. The possibility of using these results for the computer-aided design of new penicillins with desired binding properties is presented.
机译：青霉素与人血清蛋白的结合是基于简化分子输入线输入系统（SMILES）的最佳描述词建模的。以87个青霉素表示的蛋白质结合药物的浓度表示为总血浆浓度的百分比作为实验数据。蒙特卡罗方法被用作计算工具，以建立青霉素与血浆蛋白结合的定量构效关系（QSAR）模型。检查了分为训练，测试和验证集的随机数据。计算出的QSAR模型具有以下统计参数：训练集的r（2）= 0.8760，q（2）= 0.8665，s = 8.94，对于训练集，r（2）= 0.9812，q（2）= 0.9753，s = 7.31测试集。对于验证集，统计参数为r（2）= 0.727和s = 12.52，但是在除去三个最差离群值之后，统计参数提高到r（2）= 0.921和s = 7.18。确定了基于青霉素的分子片段（结构指标），青霉素与血浆蛋白的结合增加和减少。提出了将这些结果用于具有所需结合特性的新青霉素的计算机辅助设计的可能性。

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