Three-Dimensional Biologically Relevant Spectrum(BRS-3D)shape similarity profile for ligand-based vi

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：Willy_Liang

【摘要】

：

　　Ligand-based virtual screening(LBVS)is an efficient strategy in lead compound discovery especially when the target structure is unavailable.In this article,

【作者】

：

Ben Hu Zheng-Kun Kuang Shi-Yu Feng De-Xin Kong

【机构】

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StateKeyLaboratoryofAgriculturalMicrobiology,Collegeofinformatics,HuazhongAgriculturalUniversity,Wuh

【出处】

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第十三届全国计算机化学学会会议

【发表日期】

：

2015年11期

【关键词】

：

Chemogenomics Biological relevance Drug repurposing Shape similarity Scaffold ho

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　　Ligand-based virtual screening(LBVS)is an efficient strategy in lead compound discovery especially when the target structure is unavailable.In this article,we proposed a shape similarity profile which could be used as molecular descriptor for LBVS.We coined it “Three-Dimensional Biologically Relevant Spectrum(BRS-3D)”.Firstly,through shape similarity analysis,300 diverse ligands were extracted from the druggable ligand conformation database,sc-PDB.

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Three-Dimensional Biologically Relevant Spectrum(BRS-3D)shape similarity profile for ligand-based vi

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