UGM & Conference in Europe

MOEsaic: Application of Matched Molecular Pairs to Interactive SAR Exploration

Andrew Henry
Principal Scientist, Chemical Computing Group
(FRIDAY, May 19 - Scientific Presentations, 12:00-12:30)

Managing and analyzing structure activity/property relationship data in medicinal chemistry projects is becoming ever more challenging, with larger data sets and parallel development of different structural series. Tools and methods for the efficient visualization, analysis and profiling of structures therefore remain of deep interest. Here, we will describe a new application, MOEsaic, which enhances typical medicinal chemistry workflows aimed at interrogating the SAR data through the use of interactive MMP analysis and R-group profiling, for guiding a campaign in its development.