Soft-Spot Identification for Drug Discovery: Utilizing Sciex AB 5600 Information Dependent Acquisition Scanning, MassMetasite Software, and WebMetabase Browser

摘要

Developed and piloted a SSID workflow. Demonstrated ability of hardware and software to handle structural diversity (structural diversity data not shown): 1. Generic chromatography successful for all compounds tested; 2. Minor chromatographic problems do not preclude SSID analysis; 3. Dedicated, clean mass spectrometer required for best results. Good agreement between SSID and MSIC CL_(int,app). Demonstrated potential of SSID to impact CL_(int,app) in pilot. 1. Need more compounds/projects to increase confidence in tool. Potential for 2-3 day turn around upon compound incubation. Rapid turnaround increases the potential for impacting molecular design strategy.