FieldTemplater

find the bioactive conformation of known actives

Evaluate FieldTemplater™ for one month free of charge

Cresset's inspirational FieldTemplater™ application allows the modeller or medicinal chemist to generate hypotheses for the bioactive conformation of ligands from 2D structures alone. Given three or more active molecules, FieldTemplater can suggest not only what the bioactive conformation of the molecules is, but also the relative alignment of the different molecules in the binding site.

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 x-ray alignment):

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

FieldTemplater™ is available as a Linux or Windows GUI version. A Linux command line version is also available which can be readily customized by expert users.

NEW FieldTemplater v2.1 has been released! New features include

Added the ability to add constrain pairs of atoms between molecules: apply your existing SAR knowledge and produce better bioactive conformation models!
Improved job time estimation, taking account of CPU speed
Added logs for conformation hunts, alignments and templating: full details can now be retrieved about exactly how each template was created.
New file import dialog boxes: this fixes very slow file dialog handling under Windows Vista

For more details see the manual, available for download here