| 查看: 277 | 回复: 0 | ||
huqionghhkk木虫 (小有名气)
|
[求助]
翻译一段（药物化学）谢谢！
|
|
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). |
回复此楼» 猜你喜欢
2026年国自然面上资助率
已经有21人回复
-
基础研究怎么拉横向，学校到款任务越来越多，难以完成 拉横向，都有哪些途径啊
已经有10人回复
-
2027年申博
已经有3人回复
-
一个有机合成实验室都需要哪些设备？
已经有7人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有22人回复
-
微信指数没变化，科研之友没阅读
已经有18人回复
-
HXDI做水性聚氨酯乳液，是不是特别容易出渣
已经有3人回复
-
系统今天又提示维护了，估计离放榜不远了
已经有15人回复
-
你们的时间戳变了吗
已经有4人回复
-
产物和副产物价值比较
已经有5人回复