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：

6160991

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/6160991

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

项目摘要

项目成果

G W MILNE的其他基金

相似基金

相关文献

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。

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.

期刊论文(0)

专著(0)

科研奖励(0)

会议论文