《Table 1.Structures and p IC50 Values of Inhibitors Used for Modeling》
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《Comprehensive 3D-QSAR and Binding Mode of DAPY Inhibitors Using R-group Search and Molecular Docking》
*Test set samples
In this paper，the structures and experimental data of the 32 diarylpyrimidine derivatives（Table 1）were obtained from literature[17].The efficiency of the molecules was identified under the same experimental conditions.The IC50 values in the micromolar range were converted to the molar（M）range and then to its logarithmic scale namely p IC50（p IC50=–log IC50）values and used as a dependent variable for further research.In this experiment，the most active compound 3 was used as the template，and the\""Split in two\""method was used to cut all the compounds in the training set，and the molecules were cut into two parts（Ra and Rb）.The cutting pattern is shown in Fig.1，in which the 2R-groups are influential on molecular biological activity.
| 图表编号 | XD0034853300 严禁用于非法目的 |
|---|---|
| 绘制时间 | 2019.01.01 |
| 作者 | 仝建波、王洋、雷珊、秦尚尚 |
| 绘制单位 | College of Chemistry and Chemical Engineering,Shaanxi University of Science and Technology、Shaanxi Key Laboratory of Chemical Additives for Industry、College of Chemistry and Chemical Engineering,Shaanxi University of Science and Technology、Shaanxi Key Lab |
| 更多格式 | 高清、无水印（增值服务） |
