Laboratory informatics tools integration strategies for drug discovery -- Integration of LIMS, ELN, CDS & SDMS

In this thesis, I explore and analyze four new proposed frameworks for approaching data integration in the drug discovery process. Implementing any of these would cost millions of dollars, and require a shift of thinking from current strategies, but at the same time could offer efficiencies that would significantly increase data flow and productivity in the drug discovery process. These frameworks, or models, are thus explored as thought experiments, but based on deep analysis of their constituent parts and the opportunities afforded by implementing them.;The four models are: the ELN Centric Model, the LIMS Centric Model, the LIMS/ELN Hybrid Model and a Unified Model.;In the ELN Centric Model the laboratory instruments will be registered within the instrument module of the ELN, rather than typical integration through LIMS. The integration of the chromatographic data system, LIMS and SDMS will be bi-directional. Cheminformatic tools will be integrated Bi-directionally, and PubMed will be integrated Uni-directionally to the ELN system.;In the LIMS Centric Model the laboratory instruments will be registered within the instrument module of the LIMS system. The integration of the chromatographic data system, ELN and SDMS will be bi-directional. Cheminformatic tools will be integrated Bi-directionally, and PubMed will be integrated Uni-directionally to the LIMS system.;In the LIMS/ELN Hybrid Model the laboratory instruments can be registered in LIMS/ELN. The integration of the CDS (Bi-directionally), SDMS (Uni-directional), Electronic Batch record (EBR) (Bi-directionally), Cheminformatic tools (Bi-directionally), and PubMed (Uni-directional), are shown diagrammatically.;By using the web services, the public databases as Pubchem and Scifinder also can be accessed via LIMS/ELN. The final laboratory data will be stored in SDMS and the data can be archived from the SDMS in various ways to evaluate the data by using visualization tools like Spot Fire or trending data or data mining.;In the Unified Model, LIMS, ELN and SDMS are all fully integrated. Laboratory instruments can be registered in LIMS/ELN/SDMS. The integration of the CDS (Bi-directionally), Electronic Batch record (EBR) (Bi-directionally), Cheminformatic tools (Bi-directionally), and PubMed (Uni-directional), are shown diagrammatically(Figure:8). By using the web services, the public databases as Pubchem and Scifinder also can be accessed via LIMS/ELN. The final laboratory data will be stored within the same LIMS/ELN/SDMS and the data can be archived from the system in various ways to evaluate the data by using visualization tools like Spot Fire or trending data or data mining. (Abstract shortened by UMI.).