计算机分子建模和药物设计-猫眼课题宝

计算机分子建模和药物设计

批准号：

6100891

负责人：

G W MILNE

金额：

$0.0万

依托单位：

DIVISION OF BASIC SCIENCES - NCI

依托单位国家：

美国

项目类别：

财政年份：

资助国家：

美国

项目状态：

未结题

起止时间：

至

来源：

https://reporter.nih.gov/project-details/6100891

关键词：

antiAIDS agent antineoplastics chemical information system chemical models chemical structure function computer simulation drug design /synthesis /production enzyme inhibitors human immunodeficiency virus integrase prostaglandin endoperoxide synthase protein tyrosine phosphatase

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中文摘要

翻译

关于药效团在药物发现中的作用的研究仍在继续。 HIV整合酶、环氧合酶2和酪氨酸的药效团磷酸酶已经被鉴定并用于发现新的抑制剂，每一种酶。细胞膜已经被建模，通过它特定的生物活性化合物可以穿透这层膜本文研究了膜渗透速率与渗透速率的关系并对分子大小、形状和疏水性进行了B检验。计算分子疏水性、溶解度和已经开发了分配系数。整个NCI数据库 240，000个开放式化合物的3D结构已发布在世界上万维网，并已被许多实验室访问。世界各地

英文摘要

Studies on the role of pharmacophores in drug discovery have continued. Pharmacophores for HIV integrase, cyclo-oxygenase 2, and tyrosine phosphatase have been identified and used to discover new inhibitors for each of these enzymes. The cell membrane has been modeled and the means by which specific biologically active compounds penetrate this membrane has been studied. The relationships between rate of membrane permeation and molecular size, shape and hydrophobicity have b een examined. Algorithms to calculate molecular hydrophobicity, solubility and partition coefficients have been developed. The entire NCI database of 3D structures of 240,000 open compounds has been posted on the World Wide Web and has been accessed by many labs. around the world.

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