The Geometry of Activity Cliffs: Representation Dependence
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The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
Announce Type: cross Abstract: Activity cliffs, structurally similar compounds with large potency differences, are widely treated as intrinsic features of chemical datasets. We argue that apart from target biology, much of our cliff understanding is a consequence of the geometry induced by the chosen molecular representation, not a property of a molecule pair itself. We designed a six-step pipeline to systematically test this hypothesis.
The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes
Announce Type: cross Abstract: Activity cliffs, structurally similar compounds with large potency differences, are widely treated as intrinsic features of chemical datasets. We argue that apart from target biology, much of our cliff understanding is a consequence of the geometry induced by the chosen molecular representation, not a property of a molecule pair itself. We designed a six-step pipeline to systematically test this hypothesis.