FieldTemplater™ generates hypotheses for the bioactive conformation of ligands from a set of 2D active chemical structures. The program not only suggests the bioactive conformation of the molecules, but also the relative alignment of the different molecules in the binding site. FieldTemplater has been successfully used in drug discovery programs against a wide range of targets, including projects focusing on targets without 3D structural information. The easy to use graphical user interface enables models to be built rapidly, bringing together structures from the literature or in-house molecules to explain why different chemotypes may bind to the same target, and to understand how the synthetic plans can be refined.
FieldTemplater requires two or more (ideally 3-5) active molecules as inputs, performing a conformational exploration of each molecule using the incorporated XedeX utility. If you have already prepared a set of conformations you can load these 3D conformations directly into the software. FieldTemplater 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 optimize a set of hypotheses for how other molecules could bind to a common active site. The highest scoring binding hypotheses are presented in the graphical interface for visual review and can be overlaid or compared side-by-side.
Also Consider FieldAlign: Click here!
Features:
Graphical User Interface
Supported Chemical File Formats
FieldTemplater Capabilities
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