Alexander Tropsha
... Hill. He works in the field of QSAR/QSPR(Quantitative Structure-Activity or Property Relationships). His first papers on QSAR were published 1984-85. Here are the ... Mailman RB, Tropsha A. Application of validated QSAR models of d(1) dopaminergic antagonists for ... 71. Itskowitz P, Tropsha A. Nearest neighbors QSAR modeling as a variational problem: theory and ... using the k nearest neighbor method and QSAR-based database mining. J Comput Aided ...
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User:Joerg Kurt Wegner/Curriculum Vitae
... Induction), Coding of Molecules (Information theory), ADMETox-QSAR combinatorial library design, Optimization (Evolutionary algorithm) SOL ... 1997/12 Details Project administrator of the QSAR-Project http://sourceforge.net/projects/qsar Project administrator of the Cheminformatics-Library JOELib ... for feature based substructure search Journal/Conference QSAR Comb. Sci., accepted QSAR Comb. Sci., accepted ICML 2005, August ...
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Quantitative structure-activity relationship
Quantitative structure-activity relationship QSAR (quantitative structure-activity relationship, sometimes the A ... Drug discovery often involves the use of QSAR to identify chemical structures that could have ... with an enzyme or receptor binding site, QSAR can also be used to study the ... As in the article Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR, protein-protein interactions can be quantitatively ...
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Quota construction effect relations   (translated from Chinese)
... construction effect relations Quota construction effect relations (QSAR)Is one kind with the aid of ... the medicine design domain dominant position, but QSAR in pharmacy research still was playing the ... 红色 区域则提示正电性基团更有利于活性。除了直观的图形化结果，CoMFA还能获得回归方程，以定量描述分子场与活性的关系。 CoMSIA是对CoMFA方法的改进，他改变了探针粒子与药物分子相互作用能量的计算公式，从而获得更好的分子场参数。 其他三维定量构效关系方法 除了比较分子场方法，三维定量构效关系还有距离几何学三位定量构效关系(DG 3D-QSAR)、分子形状分析(MSA)、虚拟受体等方法(FR)等 距离几何学三维定量构效关系严格来讲是一种介于二维和三维之间的QSAR方法。这种方法将药物分子划分为若干功能区块定义药物分子活性位点，计算低能构象时各个活性位点之间的距离，形成距离矩阵；同时定义受体分子的结合位点，获得结合位点的距离矩阵，通过活性位点和结合位点的匹配为每个分子生成结构参数，对生理活性数据进行统计分析。 分子形状分析认为药物分子的药效构象是决定药物活性的关键，比较作用机理相同的药物分子的形状，以各分子间重叠体积等数据作为结构参数进行统计分析获得构效关系模型。 ... 参见 构效关系 分子对接 药物设计 外部链接 History of QSAR QSAR与药物设计 第十一届定量构效关系国际研讨会 QSAR 参考书目 李仁利 1998年 药物的构效关系 北京大学药学院 讲义 ...
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Quantitative structure effect relationship   (translated from German)
... from the English term Quantitative StructureActivity Relationship (QSAR) off. It describes the production of a ... role: First of all the generalization achievement QSAR ensures Hypothesis (Bias Variance Decomposition), that the ... Web on the left of Seminar documents QSAR pharmacy University of Saarland Presentation to the QSAR from the topic "active substance draft" WSI ...
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Quantitative structure activity relationships   (translated from Japanese)
... consequence so the can) simplyStructural active correlation???????????QSAR(=QUantitative STructure-ACtivity (orAFfinity) RThe abbreviation of ... is in common even methodologically is many. QSAR among English among "クェイサー" and Japanese there ... that, enzyme and receptor it is. With QSAR to index converting on the other hand ...
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Corwin Hansch
... with living organisms, Quantitative Structure Activity Relationships (QSAR). Started QSAR in 1948 Regression analysis of structure-activity relationships (Hansch-analysis) Books: Exploring QSAR - Corwin Hansch, Albert Leo and David Hoekman
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Cheminformatics
... in mining the chemical space. The post-QSAR technologies enable researchers to create the focused ... in drug discovery. Quantitative Structure Activity Relationship (QSAR) Calculation of Quantitative Structure Activity Relationship and ...
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Talk:Quantitative structure-property relationship
... structural domains of proteins? Structural modeling extends QSAR analysis of antibody-lysozyme interactions to 3D-QSAR JWSchmidt 14:28, 29 Mar 2004 (UTC ...
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H₂-receptor antagonist
... 2 receptor and quantitative structure-activity relationships (QSAR). Glaxo refined the model further by replacing ... Further developments, using quantitative structure-activity relationships (QSAR) led to the development of further agents ...
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