The National Chemical Database Service recently held two webinars about the functionality of ACD/I-Lab, one of the resources available free to all UK academics via the NCDS.
These videos are now available to watch on our YouTube channel:
Webinar 1: NMR Predictions and drawing tools
Webinar 2: PhysChem, ADME and Tox prediction, and Name generation
Thanks to Dimitris Argyropoulos for hosting these and explaining the capabilities of ACD/I-Lab.
The ADME-Tox predictive features of ACD/I-Lab are now available through the National Chemical Database Service on a trial basis. These features include industry-leading algorithms for predicting ADME properties such as bioavailability and absorption, as well as toxicity properties such as LD50. A full list of predictive modules available through ACD/I-Lab can be found on ACD/Labs’ website.
Access to ACD/I-Lab is provided free to all UK academics by the NCDS.
This trial will run until the end of July 2015, after which we will use the results of the trial to determine whether ADME-Tox features should be be permanently included as an NCDS resource. If NCDS access to these features is useful for your research, please let us know your thoughts to help us understand the value of this resource to the UK academic community.
ACD/I-Lab is an online structure-based prediction engine which calculates physicochemical properties and NMR spectral information. Databases of many properties and spectra can also be searched.
ACD/I-Lab allows the user to:
Predictions are made using algorithms developed by ACD/Labs, based on chemical structures entered by:
Updates to ACD/I-Lab have been implemented, improvements include:
Watch an introductory video to ACD/I-Lab here.
A factsheet with more information about ACD/I-Lab can be downloaded here:
Many thanks to Richard Lee of ACD/Labs for giving an informative webinar on ACD/Labs I-Lab.
Three additional ACD/Labs I-Lab tutorials covering NMR Spectra Prediction and Databases, Names from Structures and Physicochemical Property Prediction can also be found on the CDS YouTube Channel.
A series of free webinars over the summer will provide an overview of the various resources served up via the National Chemical Database Service. Please watch / register for the webinars by clicking on the links below.
| ACD/I-Labs | Predictive tool for physchem, ADME and toxicity | 9th July 2013 | 16:00 (UK) | Watch | ||||||||
| SPRESIweb | Online chemical structure and reaction database | 30th July 2013 | 12:00 (UK) | Watch | ||||||||
| Chemicalize | Structure-based predictions of structures in webpage text | 13th August 2013 | 16:00 (UK) | Watch | ||||||||
The webinars will be followed by an opportunity to give feeedback and ask questions. All webinars will be made freely available after the event.
This is the first of a series of webinars to provide an overview of the various systems and databases served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s I-Lab solution. I-Lab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc.
The webinar will be at 4pm UK time on Tuesday 2nd July 2013, and will be recorded and made available later for those who register for the webinar
You must register for the webinar. Please register using the link below, and you will receive the connection details by return.
Register here
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
