图共 2个 表共 2
    • 图  1  ChemCloser的流程图

      Figure 1.  Flow chart of ChemCloser

    • 图  2  提取化合物1的长链并进行片段拼接

      Figure 2.  Extract the long chain of compound 1 and perform fragment splicing

    • Index Score range Structure numbers Ratio/%
      1 0.90 ~ 1.00 8 550 31.1
      2 0.80 ~ 0.89 11 560 42.0
      3 0.70 ~ 0.79 4 190 15.2
      4 0.60 ~ 0.69 2 600 9.44
      5 0.50 ~ 0.59 386 1.40

      表 1  ChemCloser生成的新结构与化合物1的结构相似性比较

      Table 1.  Similarity between the new structure generated by ChemCloser and the structure of compound 1

    • Score range Compound 5 Compound 6(a) Compound 6(b) Compound 6(c)
      0.90 ~ 1.00 58.4% 36.9% 0 0
      0.80 ~ 0.90 5.50% 62.5% 0 1.16%
      0.70 ~ 0.80 0.20% 0 74.0% 24.3%

      表 2  基于化合物56生成的新结构的相似性值分布

      Table 2.  Similarity value distribution of the new structures generated based on compounds 5 and 6