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| Exploring Conformational Space |
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It is known that the 3-dimensional
structure of a compound is related to its biological activity.
Although, a compound may be flexible in solution and,
therefore, may adopt many different conformations, usually
only one conformation is related to its biological activity.
This ´bioactive´ conformation is the one adopted
upon formation of the substrate-enzyme complex. Due to
the number of accessible conformational states, identifying
this bioactive conformation is a very difficult task.
Identifying the bioactive conformation of a compound is
of paramount importance in 3D QSAR, ligand-protein docking
and drug design studies. |
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Generation of
Conformers |
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| ROTATE
automatically generates conformational
ensembles from a starting 3D structure like
the one obtained with CORINA, including conformers,
which come close to biologically active ones.
ROTATE can perform a balanced sampling of
the conformational space in order to obtain a diverse
set of conformations. |
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