Data for: LEGO-based Generalized Set of Two Linear Algebraic 3D Bio-Macro-Molecular Descriptors: Theory and Validation by QSARs

SI3-1: 15 suggested theoretical configurations for the calculation of MDs (defined with the name projects). The selected configuration for the projects used in this study are also indicated in Table SI2-1 and are available at SI3-1. SI3-2: The experiments employed a dataset containing 152 representatives, non-homologous proteins (see SI3-2 to review the protein files). (Fleming and Richards, 2000). SI3-3: The evaluation of this application in protein science requires the use of two datasets. The first data set, employed as a training set, was proposed by Ouyang (Ouyang and Liang, 2008) and contains 80 proteins (the case “2BLM” was removed since it only considered an alpha carbon representation). The second dataset, employed as a test set, was proposed by Ruiz-Blanco (Ruiz-Blanco et al., 2015) and contains 17 proteins. SI3-4: For the generation of the models, a dataset of 204 proteins was employed. (Chou, 1999) The original dataset was split into two groups: a training set with 149 proteins and a test set containing 55 proteins to ensure a proper comparison (Marrero Ponce et al., 2015a)SI3-1：15种推荐的理论构型用于分子动力学（Molecular Dynamics, MD）的计算（以项目名称命名）。本研究中所使用项目的选定构型已在表SI2-1中注明，并可从SI3-1获取。 SI3-2：本实验采用的数据集包含152条具有代表性的无同源蛋白质（蛋白质文件详情见SI3-2）（Fleming与Richards，2000）。 SI3-3：本应用在蛋白质科学领域的评估需使用两套数据集。第一套数据集作为训练集，由Ouyang提出（Ouyang与Liang，2008），包含80种蛋白质（因仅采用α-碳表征形式，已移除“2BLM”样本）。第二套数据集作为测试集，由Ruiz-Blanco提出（Ruiz-Blanco等，2015），包含17种蛋白质。 SI3-4：为生成模型，本研究采用了包含204种蛋白质的数据集（Chou，1999）。原始数据集被划分为两组：含149种蛋白质的训练集，以及含55种蛋白质的测试集，以确保对比的合理性（Marrero Ponce等，2015a）