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目的研究多种打分函数对计算机虚拟筛选β-分泌酶(β-secretase,BACE-1)抑制剂的影响。方法采用分子对接软件Surflex虚拟筛选了50个BACE-1的抑制剂和9950个无活性分子,同时应用5种打分函数对筛选的结果分别应用单个打分函数和多个打分函数组合得分排序。结果单独以Surflex_score一个函数抽提对接后的结合模式再进行打分排序后富集率为40,将Surflex_score和D_score两个函数组合后排序可获得48的富集率。结论组合多种不同的打分函数比单个打分函数打分能获得更多的活性化合物。
Objective To investigate the effect of various scoring functions on the computer virtual screening of beta-secretase (BACE-1) inhibitors. Methods Fifty molecules of inhibitor of BACE-1 and 9950 inactive molecules were screened by Surflex software. Five kinds of scoring functions were applied to screen the scoring results using single scoring function and multiple scoring functions. Results The enrichment rate was 40 when the binding pattern was extracted by Surflex_score alone. After the two functions of Surflex_score and D_score were combined, the enrichment rate was 48. Conclusion Combining multiple different scoring functions gives more active compound than single scoring function.