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We apologize for the repeated disruption of the availability of our services but it was another thunderstorm that cut us off from power again. We try our best to get everything up and running.
This is the announcement of a new web service or the first “chemical app” by the NCI/CADD group: CAP – the Chemical Activity Predictor. It allows the prediction of chemical activities and properties for small molecules. The service is powered by GUSAR, a computational tool for creating quantitative structure-activity relationship (QSAR) models. Its developer, Alexey Zakharov, is a team member of us and has developed several models with a list of endpoints specifically for the service. The current version of CAP is just a beta release, we will grow the number of models and endpoints in future. To start adding structures jump here, the input field(s) accept any chemical input formats which are resolvable by CIR. The service is optimized for tablet-sized computers and regular desktop web browsers, we do not provide support for mobile devices (yet).
Please tell us what you think – and also any bugs and problems you encounter.
Alexey & Markus
Sorry, for being so quiet recently – but the preparation of new services at cactus kept us busy (we will write more about it soon).
Andrea Mauri of Talete pointed me to the KNIME node they have implemented and which is available for download at their web site, so if you work a lot with KNIME and need a lookup or conversion of different chemical structure representations, please take a look at their nice work (sorry, Andrea for delaying this post for so long).
cactus.nci.nih.gov is back and up again. It is online since yesterday but since I see the sun out of my window for the first time again, I am sure Sandy is behind us.
See you soon
Because of Hurricane Sande, we (probably) are going to shutdown our web server, cactus.nci.nih.gov, on Monday, Oct-29, 6pm (EST) and expect this to last at least for Tuesday, Oct-30.
Sorry for the inconvience,
Matt Swain has written a nice python wrapper for the Chemical Identifier Resolver (CIR). Since he blogged about it, my life is easy and I just link to his blog here. The project is available at GitHub.
Ian Powley, member of the MRC Toxicology Unit of the University of Leicester, UK, wrote a nice WindowsPhone App that is available at the Windows Marketplace (follow the link). It is a little lab helper for calculating molarities and stock dilutions with ease – and it connects to the Chemical Identifier Resolver for chemical structure lookups.