ISIDA Fragments is a category of fragments descriptors. They use=
2D Lewis graph representation of the compounds but do not consider stereoi=
somerism. They also are tautomer- and mesomer-dependant.
ISIDA Fragments uses three modes of fragmentations, corresponding to exp=
loration of the graph representation of the molecule:
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- Paths: the enumeration of all the shortest paths between any two nodes =
of the graph
-
- Trees: the enumeration of trees centered on each atom of the molecule, =
a tree being the concatenation of all shortest paths starting from a given =
atom.
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- Neighbours: the enumeration of neighborhoods of each atom, a neighborho=
od being the concatenation lists of atoms at increasing distance from a giv=
en atom.
These fragmentation modes are completed by several representations of th=
e atoms of the molecule:
-
- symbols: the atom's names are used
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- pharmacophore: atom's names are replaced by pharmacophoric labels
-
- bonds/atoms representations can be ignored
-
- bond types describing creation, order change or deletion of chemical bo=
nds are supported
The software is still under development so this short description is goi=
ng to change.
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