Publications and Presentations

When Two are not Enough: Lead optimisation beyond matched pairs

This article, co-authored with Noel O’Boyle and Roger Sayle of Optibrium NextMove Software, was published in Drug Discovery World.

It discusses how matched series analysis goes beyond matched molecular pairs to identify more relevant chemical substitutions with which to improve target potency.

matched molecular pairs article screenshot


In lead optimisation, the goal is to improve activity, physicochemical and ADME properties by making stepwise alterations to a compound. One method commonly used is matched molecular pair analysis, however, it doesn’t always deliver on potency.

In this article, the authors discuss an extension of the matched pairs method, matched series analysis, which involves more than two R-groups. They demonstrate the benefits of this method around improving potency whilst still being guided by experimental data.


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