With a footprint of 869 ft2, this laboratory combines liquid handling automation and information management processes to support the entire compound management cycle from compound submission to delivery of assay ready compound plates. Currently, the compound management laboratory stewards more than 600,000 compounds for its small molecule HTS library and internal Medicinal Chemistry efforts as well as the 350,000 compounds from the NIH MLPCN screening file. Compounds are stored offline in an automated compound store in 96-well tube format and online in 384-well format for hitpicking operations, 1536-well for HTS operations. The facility also has a dedicated Agilent 1200 series LCMS with multimode mass spectrometry (ES, APCI, ELSD) dedicated for quality control of incoming HTS compound libraries and hit confirmation efforts. This platform is designed for automated analysis and generates database-ready reports.
The Compound Management core facility utilizes both commercial and in-house software solutions to support its operation. A suite of database products act as corporate databases and provide mechanisms for the storage and retrieval of compound, plate and assay data. One portion of the software is used as a portal to prepare and QC information before insertion to the corporate database and to retrieve the results of user-specified queries. Custom in-house software supports processes specific to Medicinal Chemistry efforts and provides streamlined interfaces to the corporate databases for hitpicking and HTS operations.