Screening informatics

Roberts, B.R., Screening informatics adding value with meta-data structures and visualization tools, Drug Discov. Today, 1,10, 2004. 

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

The chemical structure database and registration procedure play dual roles in an enterprise screening informatics environment. These components are essential to the transactional HTS informatics system and serve as the basis for cheminformatics data analysis. While capturing the chemical structures for association with the final screening endpoints, this system also captures and applies the organizational chemical business rules to validate and standardize chemical structures and canonicalize their representations. Structural representation is a critical prerequisite for any subsequent cheminformatics analysis. 

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. 

Ling, X.B. 2008. High-throughput screening informatics. Comb. Chem. High-Throughput Screen. 11, 249-257. 

The essential components of the integrated HTS process, such as screening automation, compound library management, the screening of natural products from botanical sources, and screening informatics... 

The MLSMR collection can be plated in 96-1536-well plates and delivered to the various screening centers of the MLPCN. The centers offer collaborative, complementary research abilities that are required to process and develop the screening output. These include assay development and screening, informatics and chemoinformatics, biology expertise, and synthetic and medicinal chemistry. 

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