Designing selective kinase inhibitors via deep learning

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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.