FET: Small: Stochastic Synthesis of Peptides and Small Molecules

该项目加快了新药的开发。目前，开发一种新药的过程平均需要12年和数千万甚至数亿美元。因此，每年只有少数几种新药进入市场。将计算学科固有的自动化水平带到生命科学中是至关重要的。寻找可能有益和挽救生命的生物分子的空间是巨大的。建议的方法将确保只有可能满足所需性质的生物分子才被列举和经验性评估。制药业的加速增长通过创造理想的生物技术就业机会来加强美国经济，并增加了我们在生物技术方面的整体全球竞争力。该项目应用程序合成原理来自动化新药的发现。允许化学家使用特定于领域的规范语言来指定所需药物的特性。例如，开发一种新型多肽药物(一系列氨基酸)的化学家可能会要求特定位置的氨基酸具有特定的化学性质，或者要求具有已知行为的某些恒定的氨基酸序列出现在多肽中的特定位置。化学家还可以指定混合物中应该或不应该与多肽药物结合的目标蛋白质。药物的结合强度决定了它的疗效。在给定药物规格的情况下，合成过程自动识别符合规格、可安全合成并与所需蛋白质强烈结合的配体。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This project accelerates the development of new drugs. Currently, the process of developing a new drug takes an average of 12 years and tens or hundreds of millions of dollars. Consequently, only a handful of new drugs enter the market every year. It is essential to bring the level of automation inherent in computing disciplines to the life sciences. The search space for possibly beneficial and life-saving biomolecules is enormous. The proposed approach will ensure that only biomolecules likely to satisfy the desired properties are enumerated and empirically evaluated. Accelerated growth in the pharmaceutical industry strengthens the US economy by creating desirable biotechnology jobs, and increases our overall global competitiveness in biotechnology.This project applies program synthesis principles to automate the discovery of new drugs. The chemist is allowed to specify the characteristics of the desired drug using a domain-specific specification language. For example, a chemist developing a novel peptide drug (a sequence of amino-acids) may request that amino acids at specific positions have certain chemical properties, or that certain constant sequences of amino acids with known behaviors appear in specific locations in the peptide. The chemist can also specify the target proteins in the mix to which the peptide drug should or should not bind. The binding strength of a drug translates to its efficacy. Given a drug specification, the synthesis process automatically identifies a ligand that complies with the specification, can be safely synthesized and strongly binds to the desired proteins.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.