A family of ring system-based structural fragments for use in structure-activity studies: database mining and recursive partitioning.
In earlier work from our laboratory, we have described the use of the ring system and ring scaffold as descriptors. We showed that these descriptors could be used for fast compound clustering, novelty determination, compound acquisition, and combinatorial library design. Here we extend the concept to a whole family of structural descriptors with the ring system as the centerpiece. We show how this simple idea can be used to build powerful search tools for mining chemical databases in useful ways. We have also built recursive partition trees using these fragments as descriptors. We will discuss how these trees can help in analyzing complex structure-activity data.
Nilakantan
Ramaswamy
R
Cheminformatics Group, Wyeth Research, Pearl River, New York 10965, USA.
Nunn
David S
DS
Greenblatt
Lynne
L
Walker
Gary
G
Haraki
Kevin
K
Mobilio
Dominick
D
D015195:Drug Design; D016247:Information Storage and Retrieval; D013329:Structure-Activity Relationship