The upcoming release of FieldTemplater provides an improved user experience and massive speed increases.
FieldTemplater will now use all the available cpu cores on your desktop machine giving significant speed increases over previous versions. Running a simple project with 5 small molecules and quick settings now completes in less than 5 minutes on a quad core workstation. A project with 4 Chemokine ligands gives a similar speedup but more interesting is to bring in extra calculation resources.
The new FieldTemplater, in common with FieldAlign and the upcoming release of FieldStere can use remote calculation resources to provide massive speed increases over earlier versions. For example, running the project with 4 Chemokine receptors with 50 remote processes gives results in a few minutes instead of the multiple hours that it used to take. Of course you are not limited to using 50 remote processes, using 100 or more would be faster still.
The increased speed comes with the same high degree of accuracy that you would expect from us, giving you reliable, reasonable hypotheses for how your molecules relate in three dimensions, and predicting bioactive conformations and pharmacophores in the absence of protein crystal data.
We have improved the user interface for this release giving a smoother ride for most users. This will be the first release of our GUI products that supports stereo in the 3D window; we’ve implemented 4 different types (see picture below) that we hope cover most systems but please let us know if we’ve missed one.
A feature that we’re just finalizing is transparent surfaces. Initially impressions suggest these could significantly improve the interpretation of the electrostatics around ligands, particularly when comparing two diverse molecules. Below is a look at the electrostatics around Maraviroc using the new rendering (red is positive, blue is negative regions). Please let us know what you think.
FieldTemplater is due for release September 1. If you would like us to keep you up to date on progress then drop us a line: firstname.lastname@example.org, or follow us on Twitter (@cressetgroup) or join our Linkedin group.