Many fingerprinting methods may be used to compare compounds and identify those that are similar in terms of structure or properties. These are used in a wide range of analyses, such as clustering, activity landscapes and matched molecular pairs (MMP), to find structure-activity relationships (SAR) that can guide the further optimisation of compounds and series. However, the interpretation of similarities and the resulting analyses can be challenging, presenting a barrier to the effective application of these methods. We will present a flexible and intuitive framework in which similarity relationships can be interactively navigated to quickly interpret the results and identify important SAR. We will illustrate this with applications of clustering in early lead identification and activity cliff detection and MMP analysis in lead optimisation.

Similarity to SAR - interactive navigation of similarity relationships to guide optimization

249th National Meeting (2015)

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