1. DLIB on June 22, 2010 1:36 PM writes...

Nativis is going to have a "field" day with this :-)

2. Evorich on June 22, 2010 2:04 PM writes...

I'd say this is a slightly more impartial paper on the area:

http://dx.doi.org/10.1016/j.jmgm.2009.01.003

3. Cassius on June 22, 2010 2:55 PM writes...

But can this wonderful freeware calculate PHOTON fields?

4. Anonymous on June 23, 2010 7:06 AM writes...

I just downloaded it- nice to make educational pictures..

5. me on June 23, 2010 8:23 AM writes...

A number of faintly sarcastic comments about this - but this approach is a really nice way of visualising molecules and possible interactions overlaid in 3D. I've used it with some success on a few projects for lead hopping.

6. Cassius on June 23, 2010 8:37 AM writes...

My comment was intended for Nativis, not the software. I have the download link and will try it out. I am currently working on a modeling project and welcome other algorithms to sort out our virtual screening data. Thanks for the link, Derek. More information, and no money out of the grant budget.

7. Anonymous on June 23, 2010 9:43 AM writes...

Anything to make chemists look at structures in anthing other than flat ISIS/Chemdraw notation is a good thing.

8. David formerly known as a chemist on June 23, 2010 2:41 PM writes...

Looks like a decent tool, especially for the price. It's useful for measuring interatomic distances in 3D sstructures at the desktop, which is helpful. I like the field visualization as well. Thanks for posting the link, Derek, I suspect this will get a lot of use.

9. Anonymous on June 24, 2010 1:24 AM writes...

Cressets science is really strong, it is one of the very few molecular modeling companies that has understood that electrostatics isn't described properly with only atomic point charges.

10. Anonymous on June 24, 2010 2:58 AM writes...

I have now tried this tool from Cresset on several SDFiles and compared its outcome with some 2D-->3D generators. I seriously doubt the geometric relevance of 3D structures it converts and then displays a few "text-book" style interactions in form of pretty pictures. It is not trivial to show one lousy 3D conformation and by-pass the whole effort of conformational analysis. Also the physical properties (including electrostatics) and eventually the "field" will change depending on the conformation of the small molecule.

One Last thing- Tripos is the pioneer in this work- read CoMFA. Also remember how CoMFA models depend on alignment (alignment is a child of conformation by the way).

I wonder why should I use this tool when my eyes can be more open (read ROCS, OMEGA,...) :)

11. Comp Chemist on June 24, 2010 9:50 PM writes...

We've used their software for a few years now, with good virtual screening success on multiple (but not all) projects. I'm a fan.

The thing Cresset does better is their force field: unlike CoMFA and OpenEye they use off-centered charges which more accurately represent delocalization and polarization. If these features are important to your virtual screening template--i.e., it's not just a greasy ball fitting into a slot--it can make a real difference.

In response to the previous comment: the new FieldView is nifty, and you can use 3D input to it, but the paid versions of their software use a more sophisticated conformational generator and templating engine.