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dock程序研究
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  dock program
     Using epididymal retinoic acid binding protein (ERABP) as a model, we simulated the interaction between retinoids and their receptor with DOCK program and obtained an equation for predicting the binding constants.
     本文以副睾维A酸结合蛋白(ERABP)为模板,用DOCK程序研究了一组维A类化合物与受体的相互作用,得到一个预测受体结合常数的方程。
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  dock program
A wide virtual library made up of oligo-peptides and analogues designed by a combinatorial approach, on the basis of chemical complementarity criteria, has been screened by means of a docking/scoring approach (DOCK program).
      
The DOCK program suite was employed to determine families of structures of urease complexes characterized by docking energy scores indicative of their relative stability according to steric and electrostatic criteria.
      
Results are compared with data sets produced using the DOCK program.
      
[Proteins, 17 (1993) 266], we investigate issues related to sampling and optimization in molecular docking within the context of the DOCK program.
      
This report describes the existence of statistical relationships among scores computed with the DOCK program for a library of small molecules and a panel of protein binding sites.
      
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Fast and precise prediction of the receptor-ligand binding constant is an important aspect of structure-based drug design. Almost all de novo design methods or 3D database search methods tend to structure generation instead of structure evaluation. In this article, epididymal retinoic acid binding protein (ERABP) was used as a template to simulate the interaction between retinoids and their receptor. We deduced an equation predicting the drug-receptor binding constant. Furthermore, the conformers after docking...

Fast and precise prediction of the receptor-ligand binding constant is an important aspect of structure-based drug design. Almost all de novo design methods or 3D database search methods tend to structure generation instead of structure evaluation. In this article, epididymal retinoic acid binding protein (ERABP) was used as a template to simulate the interaction between retinoids and their receptor. We deduced an equation predicting the drug-receptor binding constant. Furthermore, the conformers after docking were used in CoMFA analysis to get a pharmacophore model of this series of compounds.

准确地预测配体-受体的结合常数是基于受体结构设计(structure-baseddesign)的一个重要方面。目前的全新设计(denovodesign)或3D数据库搜寻的方法大都侧重于结构的生成而对结构的定量评价有所忽视,本文以附睾维甲酸结合蛋白(ERABP)为模板,用DOCK程序研究了一组维甲类化合物与受体的相互作用,得到一个预测受体结合常数的方程。另外,对DOCK后的分子构象进行了CoMFA分析,得到这类化合物的作用模型。

Precise prediction of the binding constant of ligand to receptor is an important aspect of structure based drug design. Almost all methods including de novo design and 3D database search are over concentrated on structure generation rather than quantitative evaluation of the binding properties of the newly produced molecule. Using epididymal retinoic acid binding protein (ERABP) as a model, we simulated the interaction between retinoids and their receptor with DOCK program and obtained an equation for predicting...

Precise prediction of the binding constant of ligand to receptor is an important aspect of structure based drug design. Almost all methods including de novo design and 3D database search are over concentrated on structure generation rather than quantitative evaluation of the binding properties of the newly produced molecule. Using epididymal retinoic acid binding protein (ERABP) as a model, we simulated the interaction between retinoids and their receptor with DOCK program and obtained an equation for predicting the binding constants. According to the docking conformers of the ligands, CoMFA was also used to deduce a pharmacophoric model of this series of compound.

准确地预测配体受体的结合常数是基于受体结构设计(structurebaseddesign)的一个重要方面。目前几乎所有的全新设计(denovodesign)或3D数据库搜寻的方法都侧重于结构的生成而忽视了对结构的定量评价。本文以副睾维A酸结合蛋白(ERABP)为模板,用DOCK程序研究了一组维A类化合物与受体的相互作用,得到一个预测受体结合常数的方程。另外,对DOCK后的分子构象进行了CoMFA分析,得到这类化合物的作用模型。

 
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