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huqionghhkk木虫 (小有名气)
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[求助]
翻译一段（药物化学）谢谢！
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Chemical structures, categories, sources, and ChemBank (56) identifiers for each compound are already published (48), and we used this information as the source of structures and binary protein-binding data. We calculated molecular property counts (SI Datasets D1 and D2) and E-state descriptors using Pipeline Pilot (Accelrys, Inc.). We also considered these descriptors as a function of protein-binding specificity (SI Dataset D3). For 3D descriptors, we used a ChemAxon module employing DREIDING force field (70) in Pipeline Pilot to generate up to 16 3D conformers per molecule, retaining those within 3 kcal∕mol of the lowest energy conformer. We computed PMI (27) and alpha-shape (29) descriptors using MATLAB code (The MathWorks, Inc.) that follows published methods. Median PMI values and alpha-shape-based distances were taken across retained conformers. In PCA visualizations, small numbers of outliers are not shown for graphical clarity, but all compounds were included in calculations. Significance of spread or concentration in PCA was performed between distributions of Hotelling’s T 2 values, and in PMI and alpha-shape plots between distance distributions (SI Dataset D4), each using Kolmogorov–Smirnov tests (71). Correlations between 2D and PMI descriptors are also provided (SI Dataset D5). |
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