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On the Development and Use of Large Chemical Similarity Networks, Informatics Best Practices and Novel Chemical Descriptors Towards Materials Quantitative Structure Property Relationships

机译：大型化学相似性网络，信息学最佳实践和新型化学描述符对材料定量结构性质关系的开发和使用

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作者
Krein, Michael.;
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作者单位

Rensselaer Polytechnic Institute.;

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授予单位 Rensselaer Polytechnic Institute.;
学科
学位 Ph.D.
年度 2011
页码 223 p.
总页数 223
原文格式 PDF
正文语种 eng
中图分类
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1. Uniform-length molecular descriptors for quantitative structure - property relationships (QSPR) and quantitative structure - activity relationships (QSAR): classification studies and similarity searching [J] . Baumann Knut TrAC: Trends in Analytical Chemistry . 1999,第1期

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2. Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors [J] . S Sahoo, M Kuanar, S Patel Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical . 2014,第10期

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4. PREDICTING EXPLOSIBILITY PROPERTIES OF CHEMICALS FROM QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS [C] . G. Fayet, P. Rotureau, L. Joubert, Proceedings of the 43rd annual loss prevention symposium . 2009

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5. A neural network approach for estimating physicochemical properties using quantitative structure-property relationships (QSPRs). [D] . Yaffe, Denise Lynn. 2001

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6. The Development of Quantitative Structure-Binding Affinity Relationship (QSBR) Models Based on Novel Geometrical Chemical Descriptors of the Protein-Ligand Interfaces [O] . Shuxing Zhang, Alexander Golbraikh, Alexander Tropsha -1

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7. Hierarchical quantitative structure-activity relationships (HiQSARs) for the prediction of physicochemical and toxicological properties of chemicals using computed molecular descriptors [O] . Subhash Basak, Subhabrata Majumdar 2015

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8. Tutorial on Neural Networks Using the Broyden-Fletcher-Goldfarb - Shanno (BFGS) Training Algorithm and Molecular Descriptors with Application to the Prediction of Dielectric Constants through the Development of Quantitative Structure Property Relationships (QSPRs) [R] . Schweitzer, R. C. , Morris, J. B. 2000

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On the Development and Use of Large Chemical Similarity Networks, Informatics Best Practices and Novel Chemical Descriptors Towards Materials Quantitative Structure Property Relationships

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