ANTICANCER DRUG DESIGN USING REDUCED VARIABLE DYNAMICS

使用减少变量动力学的抗癌药物设计

• 批准号: 3493356
• 负责人: HON M CHUN
• 金额: $ 5万
• 依托单位: MOLDYN, INC.
• 依托单位国家: 美国
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-09-15 至 1994-03-14
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3493356
• 关键词: antineoplastics; computer simulation; computer system design /evaluation; drug design /synthesis /production; molecular dynamics; nucleic acid inhibitor; nucleic acid sequence

The purpose of this proposal is to apply innovative reduced variable simulation techniques to the design of novel molecular entities capable of specifically targeting DNA sequences of oncogenes and tumor suppressor genes. By reducing the time of each conformational study by better than an order of magnitude, many more molecules may be screened in a given period of time and more complete studies can be made correlating the discrete chemical transformations with pharmacologic data. This will result in a speed up in the formulation of a sound chemical rationale for the biochemical behavior of these drugs. Both the information gathered and the software methodologies developed will be of great scientific and commercial interest. There are currently no commercial molecular mechanics simulation packages that have the unique combination of speed, flexibility, and scaleability that these reduced variable algorithms possess. The ability to study more realistic systems will lead to an enhanced ability to design better anticancer drugs.

这项建议的目的是应用创新的减少变量 用于设计新型分子实体的模拟技术 特异性靶向癌基因和抑癌基因的DNA序列 基因。通过将每个构象研究的时间减少到比 一个数量级，更多的分子可能被筛选在给定的 可以进行一段时间和更完整的研究，将 用药理学数据进行离散的化学转化。这将是 导致加速形成合理的化学原理 这些药物的生化行为。 收集的信息和开发的软件方法 将具有极大的科学和商业价值。目前有 没有商业化的分子力学模拟包具有独特的 速度、灵活性和可扩展性的结合，这些都降低了 可变算法拥有。学习更现实的系统的能力 将导致设计更好的抗癌药物的能力增强。