This morning Egon reported that he had implemented a new fingerprinter for the CDK, which only considered hybridization rather than looking at aromaticity. As a result this approach does not require aromaticity perception. I took a quick look to see how it performs in a virtual screening benchmark. Firstly, it’s faster than the other CDK […]
HTS and Message Queues
In my previous post I discussed how we’d like to automate some of our screens – starting from the primary screen, going through data processing and compound selection and completing the secondary (follow up) screen. A key feature of such a workflow is the asynchronous nature of the individual steps. Messaging and Message queues (MQ) provide […]
Automating the Screening Pipeline
A key feature of high throughput screening (HTS) efforts is automation. The NCGC is no stranger to automation, with two Kalypsys robots and a variety of automated components such as liquid handlers and so on. But while the screen itself is automated, the transitions between subsequent steps are not. Thus, after a screen is complete, […]