Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign.

导出 OA

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作者： Gregory,Sliwoski ^[1] ; Jeffrey,Mendenhall ^[2] ; Jens,Meiler ^[1]

作者单位： Departments of Chemistry, Pharmacology, and Biomedical Informatics, Center for Structural Biology, Institute for Chemical Biology, Vanderbilt University, 7330 Stevenson Center, Station B 351822, Nashville, TN, 37235, USA. ^[1] Institute of Biochemistry, Leipzig University, Brüderstraße 34, 04103, Leipzig, Germany. ^[2] Departments of Chemistry, Pharmacology, and Biomedical Informatics, Center for Structural Biology, Institute for Chemical Biology, Vanderbilt University, 7330 Stevenson Center, Station B 351822, Nashville, TN, 37235, USA. jens@meilerlab.org. ^[3]

关键词 2D autocorrelation 3D autocorrelation Artificial neural network Descriptor Quantitative structure activity relationship Virtual high-throughput screening

主题词计算机辅助设计(Computer-Aided Design);药物设计(Drug Design);药物发现(Drug Discovery);人类(Humans);模型, 分子(Models, Molecular);量化构效关系(Quantitative Structure-Activity Relationship)

DOI 10.1007/s10822-015-9893-9

PMID 26721261

发布时间 2020-07-01

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准确一般字义偏差语意偏离译文作用小提交