MOLECULAR MODELING AND DRUG DESIGN BY COMPUTER

计算机分子建模和药物设计

• 批准号: 6160991
• 负责人: G W MILNE
• 金额: --
• 依托单位: DIVISION OF BASIC SCIENCES - NCI
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 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

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.

关于药效团在药物发现中的作用的研究仍在继续。