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Abstract
The synthesis and testing of thousands of chemical compounds is an essential process in the development of small molecule drug therapies. Over time, even a small research group can generate tens of thousands of compounds and a vast amount of data that is associated with the compounds. One of the challenges faced by research groups is how to manage these compound collections. This review considers chemical compound libraries from a records management perspective and was written based on personal experience working in drug discovery and with knowledge gleaned during postgraduate study in archival systems. A review of the four dimensions – create, capture, organise and pluralise – of the Records Continuum Model has been employed to address some of the issues associated with the management of large chemical compound libraries. This review is not a technical description of how to create a compound library management system; rather, it serves as a starting point for drug development scientists to consider applying archival science theories to improve chemical compound management.
Acknowledgements
The author would like to thank Sue McKemmish for her encouragement and valuable input during the preparation of this paper.
Notes
1F Upward, ‘Structuring the Records Continuum Part One: Post-Custodial Principles and Properties’, Archives and Manuscripts, vol. 24, no. 2, November 1996, pp. 268–85.
2F Upward, ‘The Records Continuum’, in S McKemmish, M Piggott, B Reed and F Upward (eds), Archives: Recordkeeping in Society, Centre for Information Studies, Wagga Wagga, 2005, pp. 197–222.
3The development of the RCM is described by Upward, ‘Structuring the Records Continuum Part One’ and S McKemmish, F Upward and B Reed, ‘Records Continuum Model’, in MJ Bates and M Maack (eds), Encyclopedia of Library and Information Sciences, VRV Press, Boca Raton, 2010, pp. 4447–59.
4S McKemmish, ‘Topic 6 Archival Frameworks: The Records Continuum Model’, Lecture Notes, FIT5087 Archival Systems, Monash University, Melbourne, 14 April 2010.
5S McKemmish, F Upward and B Reed in the article ‘Records Continuum Model’ describe the evolution of continuum thinking in Australia and details how each dimension and each axis point on the continuum addresses requirements for effective records management. F Upward in 'Structuring the Records Continuum Part One: Post-Custodial Principles and Properties' describes the structural properties of the continuum model, considering records as logical entities, and emphasises the need for integrating recordkeeping into societal processes and purposes.
6B Reed, ‘Reading the Records Continuum: Interpretations and Explorations’, Archives and Manuscripts, vol. 33, no. 1, May 2005, pp. 18–43.
7T Cook, ‘Archival Science and Postmodernism: New Formulations for Old Concepts’, Archival Science, vol. 1, no. 1, 2001, pp. 3–24.
8‘Screening’ or ‘assaying’ compounds the process of testing a compound to determine particular properties. Biological screening tests the efficacy of a compound against a specific biological target.
9Knowledge of the processes used for compound management comes from firsthand experience and observations made while working in small research groups in the drug development industry. This report was written while studying archival science theory, with a view to apply contemporary theories and practices in archiving and records management to the practices within the field of laboratory science.
10‘Analytical data’ describes a variety of data types used to confirm the chemical structure of a compound.
11WP Janzen and IG Popa-Burke, ‘Advances in Improving the Quality and Flexibility of Compound Management’, Journal of Biomolecular Screening, vol. 14, no. 5, June 2009, pp. 444–51. ‘High-throughput screening’ is the automated process of rapidly screening thousands of compounds against biological targets.
12PE Ilouga, D Winkler, C Kirchhoff, B Schierholz and J Wölcke, ‘Investigation of 3 Industry-Wide Applied Storage Conditions for Compound Libraries’, Journal of Biomolecular Screening, vol. 12, no. 1, February 2007, pp. 21–32; WW Keighley and TP Wood, ‘Compound Library Management: An Overview of an Automated System’, in WP Janzen (ed.), Methods in Molecular Biology, Vol. 190: High Throughput Screening: Methods and Protocols, Humana Press, New Jersey, 2002, pp. 129–52; SL Matson, M Chatterjee, DA Stock, JE Leet, EA Dumas, CD Ferrante, WE Monahan, LS Cook, J Watson, NJ Cloutier, MA Ferrante, JG Houston and MN Banks, ‘Best Practices in Compound Management for Preserving Compound Integrity and Accurately Providing Samples for Assays’, Journal of Biomolecular Screening, vol. 14, no. 5, June 2009, pp. 476–84.
13JA Chan and JA Hueso-Rodríguez, ‘Compound Library Management’, in WP Janzen (ed.), Methods in Molecular Biology, Vol. 190: High Throughput Screening: Methods and Protocols, Humana Press, New Jersey, 2002, pp. 117–27.
14Y Hackett, W Underwood and P Eppard, ‘Part One – Case and General Studies in the Artistic, Scientific and Governmental Sectors: Focus Task Force Report’, in L Duranti and R Preston (eds), International Research on Permanent Authentic Records in Electronic Systems (InterPARES) 2: Experiential, Interactive and Dynamic Records, Associazione Nazionale Archivistica Italiana, Padova, 2008, available at <http://www.interpares.org/display_file.cfm?doc=ip2_book_part_1_focus_task_force.pdf >, accessed 19 August 2011.
15B Reed, ‘Records’, in S McKemmish, M Piggott, B Reed and F Upward (eds), Archives: Recordkeeping in Society, Centre for Information Studies, Wagga Wagga, 2005, pp. 101–30.
16S McKemmish, ‘Topic 6 archival frameworks: the records continuum model’, Lecture notes, FIT5087 Archival Systems, Monash University, Melbourne, Lecture presented 14 April 2010, p. 4.
17A series of chemical transformations is required to generate a compound that is tested. Throughout the process, a number of compounds are generated, but the ‘final compound’ refers to the compound that is submitted to be assayed.
18‘Characterisation’ is the process by which the chemical structure of a compound is determined. Characterisation involves collecting analytical data.
19The ‘parent compound’ refers to the primary batch of a compound sample. When a portion of a compound is removed from a batch, this portion is referred to as a ‘daughter sample’.
20McKemmish, Upward and Reed, ‘Records continuum model’ in MJ Bates and M Maack (eds), Encyclopedia of Library and Information Sciences, VRV Press, Boca Raton, 2010, p. 4.
21A ‘96-well plate’ is a vessel with 8 x 12 wells used for storage and screening of small quantities and chemical compounds (see Figure ).
22Ilouga et al, ‘Investigation of 3 industry-wide applied storage conditions for compound libraries’, pp. 21, 31.
23National Occupational Health and Safety Commission, ‘Storage and Handling of Workplace Dangerous Goods’, National Code of Practice NOHSC: 2017 (2001), National Occupational Health and Safety Commission, Sydney, 2001.
24Griffith University, ‘Queensland Compound Library’, available at <http://www.griffith.edu.au/science-aviation/queensland-compound-library>, accessed 13 January 2013.
25R Hartland, S McKemmish and F Upward, ‘Documents’, in S McKemmish, M Piggott, B Reed and F Upward (eds), Archives: Recordkeeping in Society, Centre for Information Studies, Wagga Wagga, 2005, pp. 75–100.
26S McKemmish, ‘Topic 7 Appraisal Frameworks, Strategies and Tools: Part 1 Appraisal Processes and Disposal Tools’, Lecture Notes, FIT5087 Archival Systems, Monash University, Melbourne, 21 April 2010.