Use of recursive partitioning in the sequential screening of G-protein-coupled receptors.
High-throughput screening (HTS) is changing as more compounds and better assay techniques become available. HTS is also generating a large amount of data. There is a need to rationalize the HTS process, because, in some cases, the screening of all available compounds is not economically feasible. In addition to the selection of promising compounds, there is a need to learn from the data that we collect. In this paper, we use a data-mining method, recursive partitioning, to help uncover and understand structure-activity relations and to help biology and chemistry experts make better decisions on which compounds to screen next and better characterize. The sequential-screening process is presented and the results of applying that process to 14 G-protein-coupled receptor assays are reported.
Jones-Hertzog
D K
DK
Chemoinformatics Group, Research Information Systems, Glaxo Wellcome Research and Development, 5 Moore Drive, Research Triangle Park, NC 27709, USA. djh72478@glaxowellcome.com
Mukhopadhyay
P
P
Keefer
C E
CE
Young
S S
SS
D000818:Animals; D004305:Dose-Response Relationship, Drug; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D019204:GTP-Binding Proteins / Q000737:chemistry*; D008962:Models, Theoretical; D011955:Receptors, Drug / Q000737:chemistry*; D013329:Structure-Activity Relationship
D011955:Receptors, Drug; D019204:GTP-Binding Proteins