Ontology highlight
ABSTRACT:
SUBMITTER: Medina-Franco JL
PROVIDER: S-EPMC3715655 | biostudies-literature | 2013 Jun
REPOSITORIES: biostudies-literature
Medina-Franco José L JL Edwards Bruce S BS Pinilla Clemencia C Appel Jon R JR Giulianotti Marc A MA Santos Radleigh G RG Yongye Austin B AB Sklar Larry A LA Houghten Richard A RA
Journal of chemical information and modeling 20130607 6
We present a general approach to describe the structure-activity relationships (SAR) of combinatorial data sets with activity for two biological endpoints with emphasis on the rapid identification of substitutions that have a large impact on activity and selectivity. The approach uses dual-activity difference (DAD) maps that represent a visual and quantitative analysis of all pairwise comparisons of one, two, or more substitutions around a molecular template. Scanning the SAR of data sets using ...[more]