Designing selective kinase inhibitors via deep learning

项目摘要/摘要 这是对NIGMS授权的NIGMS行政补充的请求R01GM141513，至 购买安捷伦InfinityLab LC/MSD智商系统。我们的项目需要开发计算方法来 设计全新的小分子激酶抑制剂，然后测试得到的化合物 生化分析。在合成这些新的计算设计的激酶抑制剂后，有必要 用LC/MSD(LC/MSD)验证目标化合物的身份和纯度 探测器)。我们目前使用安捷伦1100 LC/MSD仪器执行此步骤；该设备是 最初由供应商在1998年发布，我们在2010年购买了我们的产品，作为一个翻新的单元。该单位有 在过去十年中得到了大量利用；事实上，获取这一工具现在是 我们的项目取得了进一步的进展。所请求的安捷伦InfinityLab LC/MSD IQ系统将提供必要的 最大限度地提高生产力并充分实现我们由NIGMS赞助的项目的目标的能力。体制性 配套资金将用于支付一份为期5年的保修和预防协议的费用。 维修。

Project Summary/Abstract This is a request for an NIGMS Administrative Supplement to NIGMS grant R01GM141513, to purchase an Agilent InfinityLab LC/MSD iQ system. Our project entails developing computational methods to design completely novel small-molecule kinase inhibitors, and then testing the resulting compounds in biochemical assays. Upon synthesis of these novel computationally designed kinase inhibitors, it is necessary to verify the intended compound’s identity and purity using LC/MSD (Liquid Chromatography/Mass Selective Detector). We currently carry out this step using an Agilent 1100 LC/MSD instrument; this equipment was originally released by the vendor in 1998, and we purchased ours in 2010 as a refurbished unit. The unit has been heavily utilized over the past decade; in fact, access to this instrument now represents the bottleneck for further progress in our project. The requested Agilent InfinityLab LC/MSD iQ system will provide the necessary capabilities to maximize productivity and fully achieve the aims of our NIGMS-sponsored project. Institutional matching funds will be used to cover the cost of a 5-year agreement covering the warranty and preventative maintenance.