One of the major pain points in drug discovery using DNA encoded libraries is managing the huge amounts of data generated. This presentation will describe one of the first informatics platform tailored specifically for DEL data management, along with case studies of its adoption by some of the world’s largest companies in DEL research. To facilitate library design, a unified registration database serves as a data warehouse for both small molecule building blocks and DNA codons, while also tracking vital planning data such as protocols, validations, and library definitions. To help scientists make libraries, an integrated ELN and inventory can retrieve all the registration data, track each step of every cycle in the library synthesis, and submit the final library back into the registration database along with all the necessary reaction meta-data. After library testing, screening data and hits from next generation sequencing output can be uploaded into the registration database to help track hits and associated scores. Finally, all the data can be brought together for analysis to help identify the best drug candidates for re-synthesis “off-DNA”.

A unified informatics platform to manage data from DNA encoded libraries (DEL)

ACS Fall 2021

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