Case Study: From virtual screening to plated compounds
Recently we worked with a customer who came to us with a known target. They had a number of published active compounds and were looking for some new chemistry for some assays they had booked with a biology CRO.
Our virtual screening work resulted in recommendations for 250 screening compounds. For additional diversity, we used Spark to do bioisosteric replacements around the core of the known active compounds. We used these new bioisosteres for a further virtual screen and used these results to recommend a further 50 compounds.
Further work was then done to optimize the selection of compounds by looking at both alternative vendors for the same compounds and highly similar compounds from alternative vendors. Where we had found very few compounds from one vendor, we identified alternatives from larger suppliers. At the end of this process we reduced the number of vendors for the 300 compounds from about 10 to 6. Of those 300, approximately 200 were sourced from only 2 vendors.
The customer chose to completely outsource the procurement of these compounds to CDS.
CDS managed the process, using a dedicated chemistry provider and specialist shipping agents. The compounds were purchased from the various vendors, weighed, dissolved, plated and delivered to the biology CRO to be screened. The compound procurement for this project was multi-national, including the UK, Europe, Eastern Europe and the US. The final delivery was to a California-based biology CRO.
Not only did we recommend new compounds, we delivered the final plates to the biology CRO.
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