Summarizing Replicate Data from Medicinal Chemistry Assays

Abstract

In medicinal chemistry, compounds of interest are tested in key assays multiple times to increase confidence in measured values. These replicate data are summarized into a single value for consideration by the project team. Different methods of summarizing replicate data can lead to different estimates of compound activity, different rank orderings of compounds, and potentially different decisions about which compounds to advance. Using an inappropriate summary method can result in misleading estimates that could impact the success of a project. It is not always obvious what method is appropriate for a given endpoint. This perspective outlines considerations for identifying an appropriate summary method and provides recommendations for 82 bioassay endpoints defined in the BioAssay Ontology.