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FieldAlign?是一個分子排列工具, 用於醫學上構建模型.
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.
