New Web Service: Chemical Activity Predictor


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


KNIME node for CIR by Talete

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).

Hurricane Sandy

Because of Hurricane Sande, we (probably) are going to shutdown our web server,, on Monday, Oct-29, 6pm (EST) and expect this to last at least for Tuesday, Oct-30.

Sorry for the inconvience,




We have updated the OPSIN library used by CIR to version 1.2. Daniel lists the following improvements in his release notes:

  • Basic support for cylised carbohydrates e.g. alpha-D-glucopyranose
  • Basic support for systematic carbohydrate stems e.g. D-glycero-D-gluco-Heptose
  • Added heuristic for correcting esters with omitted spaces
  • Added support for xanthates/xanthic acid
  • Minor vocabulary improvements
  • Fixed a few minor bugs/limitations in the Cahn-Ingold-Prelog rules implementation and made more memory efficient
  • Many minor improvements and bug fixes

Nice Work!