NEW SOFTWARE TOOLS FOR EXPEDITING DRUG DEVELOPMENT

该提案旨在开发一种软件，以加速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用于新药的先导化合物。然而，需要多年的研究和开发来优化这些引线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，然后使用评分函数来识别生成的最有希望的衍生物，从而加快这一过程。拟议的商业应用：本研究中创建的软件将通过利用虚拟组合化学加速药物开发先导化合物的优化。开发任何一种药物所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，从成熟的制药公司到初创的生物技术公司。

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.