Lh. Hall et al., MOLECULAR SIMILARITY BASED ON NOVEL ATOM-TYPE ELECTROTOPOLOGICAL STATE INDEXES, Journal of chemical information and computer sciences, 35(6), 1995, pp. 1074-1080
Citations number
14
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
A molecular similarity measure is developed from a structure represent
ation based on atom level topological and electronic information, spec
ifically the electrotopological state indices. For the purpose of crea
ting a structure information space, atom typing is introduced. The cla
ssification of each atom in the molecular graph is derived from its va
lence state. The electrotopological state indices for all atoms of the
same type in the molecule are summed to create an atom-type E-state i
ndex for each atom type. These indices are shown to encode significant
electronic and topological information. Further, they are shown to be
very useful in the representation of structure information as a basis
for molecular similarity judgment and for database characterization,
including searching. Examples are given for similarity among a set of
simple structures and for database searching using four drug molecules
.