Cmr. Ginn et al., SIMILARITY SEARCHING IN FILES OF 3-DIMENSIONAL CHEMICAL STRUCTURES - EVALUATION OF THE EVA DESCRIPTOR AND COMBINATION OF RANKINGS USING DATA FUSION, Journal of chemical information and computer sciences, 37(1), 1997, pp. 23-37
Citations number
45
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
EVA is a new molecular descriptor that provides a concise summary of t
he fundamental frequency components of a molecule's infrared range vib
rational spectrum in a vector format. Target structures from the Starl
ist database are used to demonstrate the effectiveness of the descript
or for similarity searching and its difference from a conventional sim
ilarity measure based on the matching of two-dimensional (2D) fingerpr
ints. The use of data fusion on the rankings resulting from the EVA-ba
sed and the 2D-based similarity measures results in a combined ranking
that can be more effective in simulated property prediction experimen
ts than either of the individual rankings.