Screening informatics operational

OPERATIONAL SCREENING INFORMATICS 14.3.1 Components of the Operational System... 

A chemical registration component of an enterprise screening informatics environment must also allow for rapid and economical correction of erroneous structures. Processes to facilitate error correction must be developed during system design and deployment. Even if a structure is identified as incorrect (e.g., by HPLC-MS) after it is associated with screening data endpoints, easy correction must be possible. The situation becomes more complicated if the (corrected) structure already exists in a database under another ID. In that situation it may be impractical to change the structure ID in all data tables of the operational system and it is not necessary. 

By synchronizing and integrating sample inventory and transactions with operational screening informatics software, the inventory system enables the association of screening endpoints with compound structures and compound batch data (for example, commercial source, synthetic reference, etc.). 

After image perception and statistical feature population analysis, the generated multiparametric assay readouts must be processed in an assay data management system (as part of the operational screening informatics infrastructure) such as described for HTS, but suitable to process many layers of readouts. 

This chapter discusses in more detail the operational informatics systems and their integration with compound management and HTS instrumentation. It then covers various aspects of screening data analysis such as statistical methods to define hits, quality considerations, reporting, visualization, and cheminformatics-driven analysis and mining of HTS data. We start from the assumption that the HTS assay has been optimized and miniaturized on an automation platform and that the assay has been validated to deliver robust and reproducible high quality results—the prerequisite of a successful HTS campaign. 

HTS has evolved into an industrialized process in which hundreds of thousands to a million compounds can be screened in an automated fashion with the goal to identify novel entry points into drug discovery programs. A sophisticated HTS informatics infrastructure is required to manage the operational aspects of an HTS campaign and process the large data sets generated. 

A PACS is maintained by a server that provides storage, informatics, etc. for communication among members of the PACS, and also as many workstations as necessary to connect to the server. As already mentioned, at workstations one can retrieve reports and images of patients from the PACS and manipulate them to interpret as needed. A PACS is run by software designed for a particular operating system, such as Windows, Mac OS, Unix, or Linux, although most PACS workstations run on a PC platform. All PACS software can perform some standard functions, but ease of operation may vary. They differ at times in limitation of the number of the patient studies that can be displayed on a monitor screen. The software provides different protocols to access the PACS at the workstation. For example, a protocol may be based on a modality and body part combination, such as CT abdomen/pelvis, or on a secondary descriptor such as gallbladder stone... 

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