This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to SAR transfer, binding mode suggestion, and data point validation.
StarDrop’s Nova module allows you to generate and prioritise new compound ideas. Matched series analysis within Nova helps you to predict new chemical substitutions that are likely to improve target activity for your projects. It supports you to answer the question, “What compound should I make next?”.
Summary
This paper introduces and looks at some practical use cases for matched series analysis (MSA), an extension of matched molecular pair analysis to two or more R-groups. MSA helps to see where similar structure-activity relationships (SAR) are present or absent between different chemical series. This can confirm binding mode overlay where SAR does transfer between series, or suggest rogue data points where there may be an absence of correlation.
Citation details
P. Hunt, M. Segall, N. O’Boyle and R. Sayle, Future Med. Chem., 2017, 9, 2,153-168.
Find out more
Read the full version of this article on the journal webpage via the button below. Meet the authors of this paper in our webinar, ‘Beyond Matched Pairs: Applying Matsy to predict new optimisation strategies‘ where Noel O’Boyle of NextMove Software describes how matched series analysis can predict new chemical substitutions that are most likely to improve target activity for your projects. Or for a quick overview of how matched series analysis works, watch our introductory video and our tutorial video.