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Activity Atlas – summarize your SAR in 3D

Introduction

Activity Atlas is a new component of Forge for semi-quantitative SAR analysis. It summarizes all the SAR for a series into a 3D model that can be used to inform new molecule design.

Background

The Activity Miner functionality in Forge and Torch has proven to be very popular with our users. For those who haven’t tried it, Activity Miner analyses your aligned data set and highlights the activity cliffs: those pairs of molecules which are highly similar but which have a large activity difference. A suite of intuitive visualizations allows you to explore your data, highlighting the activity cliff pairs and presenting the differences between them in terms of molecular fields. These field difference surfaces tie the observed activity change into the possible changes in the interaction of the ligands with the protein and can flag up subtle effects that are otherwise easy to overlook.

Field differences can highlight subtle SAR
Figure 1: Field differences can highlight subtle SAR

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