CLUSTERING OF LARGE DATABASES OF COMPOUNDS - USING THE MDL KEYS AS STRUCTURAL DESCRIPTORS

Authors
MCGREGOR MJ PALLAI PV
Citation
Mj. Mcgregor et Pv. Pallai, CLUSTERING OF LARGE DATABASES OF COMPOUNDS - USING THE MDL KEYS AS STRUCTURAL DESCRIPTORS, Journal of chemical information and computer sciences, 37(3), 1997, pp. 443-448
Citations number
16
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
3
Year of publication
1997
Pages
443 - 448
Database
ISI
SICI code
0095-2338(1997)37:3<443:COLDOC>2.0.ZU;2-B
Abstract
An analysis of chemical structures from several commercially available libraries of compounds is presented with a view of acquiring compound s for screening. The Jarvis-Patrick clustering method has been applied , using the MDL ''keys'' as structural descriptors. The nature of the MDL keys is examined in this context, some features of the clustering algorithm are discussed, and clustering statistics are presented.