There are a number of services that will be integrated to the Chemical Database Service moving forward and on January 2nd when we release we will only have had time to integrate a small number of these….in about a month of effort with Christmas and New Year in between. It’s been a dedicated effort to get this much done in such a short time but we owe a lot to the providers of the systems and services that we will be integrating. One of these is the ACD/Labs I-Lab, the Interactive Laboratory. As they describe on their website…I-Lab is out to save time and effort and improve productivity.
“Reduce the need for labor intensive experimental testing and literature searches, by using the online ACD/I-Lab prediction engine to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. I-Lab provides predictions for NMR spectra/chemical shifts/coupling constants, nomenclature and structure generation, and advanced physicochemical properties”
For academia there is MUCH to be learned using a system such as this and we look forward to hearing how our users are getting benefit from it.
At release we will also provide TRIAL access to the I-Lab ADME and Toxicity property prediction algorithms. We want to provide access to the community of users so that we can garner feedback regarding the value of such capabilities to the user community. If they are of high value we will take this into account as we work to match the available funding to delivering the optimal service to the CDS users.
For an initial view of what is possible with Ilab check out the movie here: http://www.youtube.com/watch?v=27tdROmMeVQ