Considering the Accumulative effect of Molecular properties in the Scoring results of Docking-based

来源 :2015年全国药物化学学术会议暨第五届中英药物化学学术会议 | 被引量 : 0次 | 上传用户：jiyhgniewvlfdjtoopre

【摘要】

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【作者】

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Liang Zhao Jian-xing Hu Zhen-ming Liu Liang-ren Zhang

【机构】

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Department of Medicinal Chemistry School of Pharmaceutical Sciences,Peking University Health Science

【出处】

：

2015年全国药物化学学术会议暨第五届中英药物化学学术会议

【发表日期】

：

2015年3期

【关键词】

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Accumulative effect Virtual screening Heavy atom Numbers

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　　Docking-based virtual screening of chemical databases against macromolecular targets has identified bioactive compounds for the potential treatment of diseases.Because of the restriction of scoring function algorithm,molecule with higher docking scoring tend to have larger molecular weight,which is bad for obtaining the drug-like molecules from the ranking list.

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Considering the Accumulative effect of Molecular properties in the Scoring results of Docking-based

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