VisualiSAR: a web-based application for clustering, structure browsing, and structure-activity relationship study.
VisualiSAR is a program designed to display chemical structures, find similarities and differences between them, and highlight relationships that might exist. The program integrates cluster analysis for the grouping of structurally related compounds, modal analysis of molecular fingerprints for the sorting and highlighting of chemical features, and a Web-based interface for flexibility and ease of use. VisualiSAR has proved useful for a number of applications including the discernment of structure-activity relationships (SAR) of high-volume screening data, and general structure browsing. This article discusses the design of the tool and illustrates two applications.
Wild
D J
DJ
Parke-Davis Pharmaceutical Research Division, Warner-Lambert Company, Ann Arbor, Michigan 48105, USA.
Blankley
C J
CJ
D003198:Computer Simulation; D020407:Internet; D008958:Models, Molecular; D008968:Molecular Conformation; D009930:Organic Chemicals / Q000737:chemistry*; D012984:Software; D013329:Structure-Activity Relationship
D009930:Organic Chemicals