Compound library analysis

Zeng, L. Wang, X. Wang, T. Kassel, D. B. 1998a. New developments in automated prepLC/MS extends the robustness and utility of the method for compound library analysis and purification. Comb. Chem. High Throughput Screen, 1,101-111. 

Improvement in LC-MS and LC-MS/MS analysis throughput has been reported by the use of monolithic silica columns to increase the speed of chromatography separation [156-158]. The substimtion of an SFC front end to MS in lieu of HPLC has been a growing trend in compound library analysis. It is possible that the use of SFC-MS will be extended to in vitro and in vivo evaluation of library compounds such as ADME and DMPK. CE-MS has not been widely used in the analysis of combinatorial libraries. To date, the application of CE-MS has been frequently in the analysis of mixture-component libraries derived from split synthesis and in the affinity screening of libraries through ACE. However, with the miniaturization of biological screening in the lab-on-a-chip format, CE-MS may find renewed interest... 

Zeng, L. et al. New Developments in Automated PrepLCMS Extends the Robustness and Utility of the Method for Compound Library Analysis and Purification, Comb. Chem. High Throughput Screen. 1, 101-111 (1998). 

Engkvist O, Wrede P, Rester U (2003) Prediction of CNS activity of compound libraries using substructure analysis. J Chem Inf Comput Sci 43 155-160... 

The flow of data through the system shown in Figure 1 depends on whether the experimental data are from a reference compound for the development of the library or from an unknown compound for analysis. Reference compound spectra are collected in the experimenter s data base and may be archived in the reference data base. They can also be matched against other spectra from other reference compounds by the spectrum matching program. When a match is found indicating that the two compounds have produced an... 

A significant percentage of any compound library will inevitably fall into small clusters unsuitable to rigorous statistical evaluation. These must be considered separately - in our case, using diversity analysis with BCUT descriptors [39] to supplement the list derived from clustering. Throughout this process, we use visualization to assess data quality, identify potential problems such as edge effects, and check trends and patterns. 

Mitchell MC, Spikmans V, Bessoth F et al (2000) Towards organic synthesis in microfluidic devices multicomponent reactions for the construction of compound libraries, bi van den Berg A, Olthuis W, Bergveld P (eds) Micro total analysis systems, proceedings of the pTAS 2000 symposium. Springer, Netherlands, pp 463 66... 

Mitchell MC, Spikmans V, Manz A et al (2001) Microchip-based synthesis and total analysis systems (pSYNTAS) chemical microprocessing for generation and analysis of compound libraries. J Chem Soc Perkin Trans 1(5) 514-518... 

Schnur, D. (1999) Design and diversity analysis of large compound libraries using cell-based methods. J. Chem. Inf. Comput. Sci. 39, 36-45. 

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