The CBIO Compound Archive
R. Frank, L. Mühle, D. Oster, P. Washausen
Previously, we used to generate compounds and compound libraries primarily for single users and experiments. Our miniaturized synthesis processes allowed to adjust the scales to the particular requirements of the application. The compounds were handed over without keeping stocks at the department or were used up. Since the work of the chemical pipeline started, however, we are creating increasingly more generic libraries of large diversity which can be applied in many diverse assay systems and, thus, are used continuously for many projects and users.
This situation afforded adequate storage and data logistics: a laboratory information management system (LIMS). As we are also partner in the national initiative ChemBioNet, we set out with the other partners to agree on a standard that allows us to safely and efficiently exchange compound libraries and biological activity data. This ChemBioNet standardisation committee selected ChemFinder as the suitable data base software that also allows to perform detailed chemical structure analyses, substructure searches and many more. We also agreed on standards for compound storage and bar coding, and we exchange information on products for high throughput screening
Currently more than 80 000 compounds in different formats are archived and applied in screening campaigns. The archive contains
- over 100 natural products from the GBF myxobacterial metabolite collection
- 7 000 small organics purchased from EMC Microcollections (Tübingen)
- 15 000 small organics from the ChemBioNet collection
- 40 000 small natural product hybrids (home-made recombinations of natural product frag ments)
- 384 cellulose conjugated diketopiperazines
- 23 000 cellulose conjugated triazines
All screening results from these compounds are collected and entered into the ChemFinder data base, including biological activity data from 20 years research on the myxobacterial metabolites. Currently, also microbial extracts collected in the former natural product division are being formatted for screening and entered into the data base.