معرفی نرم افزار Cresset BMD FieldAlign
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Cresset BMD FieldAlign v2.1.1
FieldAlign™ is a smart molecular alignment tool for modellers and medicinal chemists. Given a 3D template molecule, it can align other molecules entered in 2D to that template rapidly and in a biologically-relevant manner. The template would commonly be an active molecule (or set of molecules) in its bioactive conformation. The template molecule could be obtained from a FieldTemplater™ alignment hypothesis, a ligand extracted from the active site of a protein, docking or pharmacophore studies.
FieldAlign™ is ideal for visual inspection of alignments of actives from different series and identifying shared field features or pharmacophores, providing a qualitative indication of field SAR. FieldAlign is useful at the early stage of library design as small virtual libraries can be aligned to an active template and the chemist can select those scaffolds and monomers which together best match the active field template. FieldAlign can also be used as an aid to lead optimisation: iteratively changing molecules in FieldAlign and observing the alignments and field patterns can provide powerful insights into the direction that your chemistry should go. It is also invaluable for overlaying series of molecules prior to 3D QSAR studies where a good alignment of the molecules is critical for obtaining meaningful models.