One more week to go (Aug 7 is the deadline) to put in short abstracts for the CINFlash lightning talk symposium at the fall ACS meeting in Boston this month. This is your chance for 6 minutes of fame!
Benchmarking the CDK Hybridization Fingerprinter
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, […]
Lightning Talks at the Fall ACS (Boston)
Another ACS is coming up this fall in Boston. As in the past there’ll be lots of symposia in various divisions,on various topics. But common to all of them is the fact that they were submitted nearly 6 months ago and in most cases talk about work that is already published. While the ACS meetings […]