General purpose interactive physico-chemical property exploration.
There have been many tools and methods developed to investigate structure-activity (SAR) and structure-property (SPR) relationships. Many of these tools are fully or almost fully automated and attempt to predict various properties of molecules. Even with these tools, there is still an urgent need to provide a simple and useful methodology so a consumer of these various models, such as a medicinal chemist or molecular modeler, can learn how various properties of small molecules relate to their structure. This paper describes a new viewing and navigation paradigm called the Spiral View, which can be used to facilitate the interpretation of structure-property relationships. Examples of how this tool proves useful in the human interpretation of these relationships are drawn from the fields of experimental toxicity, LogP, and biological activity data drawn from various sources.
Smellie
Andrew
A
ArQule Inc., 19 Presidential Way, Woburn, Massachusetts 01801, USA. asmellie@arqule.com
D003198:Computer Simulation; D052246:Cyclooxygenase 2 Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D007256:Information Systems; D008969:Molecular Sequence Data; D012984:Software; D013329:Structure-Activity Relationship
D052246:Cyclooxygenase 2 Inhibitors