Screen and Screen3D from IJC?

I have recently discovered Instant JChem (IJC) 5.5.0 for Mac OS X (10.6.7), and I am very favorably impressed. As a relative newcomer to QSAR, IJC makes things much easier than using a collection of separate programs by linking applications thorugh a common interface. I was wondering if it is possible to run screen or screen3d from within IJC? If not, does ChemAxon have plans to incorporate more tools into IJC in the future, including screen and screen3d (and the programs that are needed to run screen and screen3d)? Thank you. --Rudy

 

 

Hi Rudy, good to hear that you are finding Instant JChem useful.

Unfortuanately the Screen package is not yet available through the Instant JChem interface. We do have plans to do this, but for now you need to export the data use the command line Screen tools, and then import the results  back in.

It would be interesting to hear in which way you were wanting to use Screen within Instant JChem.

Tim

Tim,

It is good to know that there are plans to implement Screen from IJC. Do you have an estimate of how soon this might be? Regarding my plans for this, they are not definite at this time, as I am still on the learning curve with respect to using ChemAxon tools for QSAR work. In general, it seems that a common user interface for ChemAxon programs would facilitate their use, including the ability to screen databases of compounds from within the IJC interface. FYI, I use Marvin 5.5.0.1, JChem 5.5.0.1, and InstantJChem 5.5, all running under Mac OS X (10.6.7). Until recently, my main uses have been drawing, visualization, and calculation of molecular properties using MarvinSketch and its calculator plugins. Now I am interested in using  ChemAxon programs for QSAR, and I am in the process of learning how to use the software for this. It appears that IJC is easier to learn than the other JChem programs. Thank you. --Rudy.

Hi Rudy, the plan would probably be to integrate pharmacophore screening into the IJC UI, and probably also pharmacophore generation.

However, we are not likley to achieve this in the short term - rather it should be considered a longer term aim.

Tim