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| Generating 3D Coordinates |
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Although often represented
in 2D (2D depictions) by chemists, the molecular structure
of a compound is three-dimensional (3D). This 3-dimensional
structure is closely associated with the chemical, physical
and biological properties of a chemical compound.
3D structures
are starting materials for 3D QSAR models, generation of pharmacophore
hypotheses, ligand-protein docking experiments and drug design studies. |
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Generating 3D
Models |
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| CORINA
generates 3-dimensional molecular models starting from
atom type and connectivity information only. The performance, speed and
reliability of CORINA makes it a perfect application for the
conversion of large datasets. CORINA is currently
used by MDL, NIH/NCI and all major pharmaceutical companies
to convert their 2D structures into 3D. |
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CORINA
is available as .
Pipeline Pilot is distributed by SciTegic, Inc., San Diego, CA, USA.
For more information please visit . |
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| CORINA_F
is a feature-restricted version of CORINA that has been interfaced to
, the flexible docking program developed and distributed by
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During the docking process CORINA_F generates multiple conformations of a ligand
by changing the conformation of rings. |
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