title: Recent developments in software tools for high-throughput in vitro ADME support with high-resolution MS.
abstract: The last several years have seen the rapid adoption of the high-resolution MS (HRMS) for bioanalytical support of high throughput in vitro ADME profiling. Many capable software tools have been developed and refined to process quantitative HRMS bioanalysis data for ADME samples with excellent performance. Additionally, new software applications specifically designed for quan/qual soft spot identification workflows using HRMS have greatly enhanced the quality and efficiency of the structure elucidation process for high throughput metabolite ID in early in vitro ADME profiling. Finally, novel approaches in data acquisition and compression, as well as tools for transferring, archiving and retrieving HRMS data, are being continuously refined to tackle the issue of large data file size typical for HRMS analyses.
authors.affiliation: Bristol-Myers Squibb, 5 Research Parkway, Wallingford, Connecticut 06492, USA.
authors.forename: Anthony
authors.initials: A
authors.lastname: Paiva
authors.affiliation: Bristol-Myers Squibb, 5 Research Parkway, Wallingford, Connecticut 06492, USA.
authors.forename: Wilson Z
authors.initials: WZ
authors.lastname: Shou
mesh_terms: D000818:Animals; D055808:Drug Discovery / Q000379:methods; D057166:High-Throughput Screening Assays / Q000379:methods; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D012984:Software; D057188:Workflow
keywords: HRMS; high throughput; in vitro ADME; quan/qual; soft spot identification (SSID); software