Citation Context

...ased on a refined structure similarity match and increased the ‘hit’ rate threefold. One continuing challenge for us is to implement the necessary compound management resources to utilize this approach fully. With more effective compound management systems, other people have used in silico techniques to cluster screening compounds, to select a subset of the compounds as being representative of the clusters, re-plate and reformat these into smaller screening sets. Follow up of ‘hits’ by retesting nearest neighbours resulted in an increased hit rate in this secondary round. Frank Brown at Merck [5] has shown that with this approach one need only screen about 20% of a collection to get about 95% of the ‘hits’. This can provide early entry to chemistry even if ultimately the entire compound collection is screened, but allows the option to reduce screening costs by 75% if needed. Much of the ongoing management of the automation process is focused on three areas. The first is acute and chronic risk management. This is focusing on which part of the process is so critical that failure of the equipment would lead to either short- or long-term downtime for the assay, and the back up procedures ...