Vconf
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Vconf is a powerful and flexible conform- ational
search application which processes an SDfile of drug-like compounds
with arbitrary initial 2D or 3D conformations.
The user may designate atoms to be kept fixed during the search. |
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Vfilter and Vrms |
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Vfilter
compares multiple conformations
of a molecule and removes repeats, accounting for alternate resonance
forms and symmetry.
Vrms provides the
symmetry-corrected root-mean-square
deviation (RMSD) between a series of test conformations of a drug-like molecule and a
reference conformation.
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Vcharge
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Vcharge
calculates accurate, conformation-
independent, "ab initio-like" partial atomic charges for an SDfile of
drug-like compounds in ~0.1 second per compound. It is useful for a wide range
of modeling and QSAR applications. |
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