NEW SOFTWARE TOOLS FOR EXPEDITING DRUG DEVELOPMENT

该提案旨在开发软件，加快新药候选药物的优化。目前，高通量筛选使制药公司能够快速发现大量新药的先导化合物。 然而，需要多年的研究和开发来优化这些线索作为合适的治疗方法。我们的软件将通过模拟用于优化先导化合物的组合化学反应来加速这一过程，然后使用评分函数来识别生成的最有前途的衍生物。拟议的商业应用：在这项研究中创建的软件将通过利用虚拟组合化学来加速药物开发的先导化合物的优化。在开发任何一种药物方面节省的时间将转化为数百万美元。该产品的市场包括任何参与药物发现和开发的人，从老牌制药公司到初创生物技术公司。

This proposal aims to develop software that will speed the optimization of lead candidates for new drugs. At present, high throughput screening enables pharmaceutical companies to discover rapidly and in significant number lead compounds for new medications. However, years of research and development are required to optimize these leads as suitable therapeutics. Our software will expedite this process by simulating the reactions of combinatorial chemistry that are used to optimize lead compounds and then using scoring functions to identify the most promising of the derivatives that are generated. PROPOSED COMMERCIAL APPLICATIONS: The software created in this research will accelerate the optimization of lead compounds for drug development by exploiting virtual combinatorial chemistry. The time savings in the development of any single drug will translate into millions of dollars. The market for this product includes anyone involved in drug discovery and development, ranging from established pharmaceutical companies to startup biotech concerns.