FieldTemplater

understand how your molecules bind to your protein

For a free evaluation simply talk to George
+44 1707 356 120

New features in the latest release (v2.2.0) of FieldTemplater

FieldTemplater has been improved to offer greater flexibility, better results, and improved visualisation options. Highlights include:

Load a single file as a set of "isomers" and have them treated as a single molecule
View templates split into molecules allowing even easier comparison of results
View the field around a molecule or template as a surface allowing even more detailed comparisons to be made
A new "Export visible" option enables integration with other applications by allowing you to simply export what you see

See the new features for yourself in a short webclip of the new features.

FieldTemplater™ enables you to accurately determine a 3D shape and binding model for your active compounds. Using FieldTemplater you

Gain new insights into how your molecules bind to the target protein
Improve decision making through understanding of Structure Activity Relationships
Increase diversity of synthetic targets by cross comparing actives from different chemical series
Reduce time exploring irrelevant SAR

FieldTemplater has been designed to be used by

Computational Chemists
Medicinal Chemists

Unlike other methods, FieldTemplater creates meaningful, interpretable results quickly and easily. All you need is 2 or more active compounds from different chemotypes that you believe bind at the same protein active site.

A typical FieldTemplater experiment is simple:

Identify 3 to 5 actives from different chemical series
Draw them in ChemDraw then copy and paste them into FieldTemplater
Press "Process"
Select "Normal" settings and click "Go"
Visually inspect the results, choose the best
Export the best solution or just single molecule from it and use it in FieldAlign, FieldScreen or FieldStere

FieldTemplater's powerful interface allows you to

Control every aspect of the calculation
Examine each solution in detail
Compare multiple solutions overlaid or side by side
Inspect the full field around each template member
Export results to Excel
Export templates or single members of a template in sdf, mol2 or xed format
Copy pictures of the templates into PowerPoint, Word etc

FieldTemplater builds hypotheses for the bioactive conformation in the following way. First it reads a set of 2D active ligands and undertakes a conformational exploration of each using XedeX. If you have a preferred conformation explorer other than XedeX, then you can read in a pre-prepared set of conformations instead. FieldTemplater then analyses the conformational sets to find inter-molecular pairs of conformations with a high molecular field similarity (and hence similar shape/binding properties). These pairs are then used to build and optimise a set of hypotheses for how all (or most) of the molecules could bind to a common active site. The user is presented with a small set of binding hypotheses for review.

For example, give FieldTemplater the three HIV-1 RT inhibitors shown on the left (from 2D drawings or sd files), and get back the alignment shown on the right (RMS 1.2A to the "correct" alignment obtained by super position of proteins):

3D alignment of
ligands from 1rt5, 1s6q and 1iky

FieldTemplater is available as an application for Linux or Windows. A Linux command line version is also available which can be readily customized by expert users.

Using FieldTemplater you will gain a unique insight into your molecules that will rapidly improve your drug discovery program. Talk to George about a free evaluation or see FieldTemplater in action in these webclips.