Exposing the Limitations of Molecular Machine Learning with Activity Cliffs - Derek van Tilborg
Molecular Modelling and Drug Discovery5 Touko 2022

Exposing the Limitations of Molecular Machine Learning with Activity Cliffs - Derek van Tilborg

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Abstract: ML has become a crucial tool in drug discovery and chemistry at large, e.g. to predict molecular properties, such as bioactivity, with high levels of accuracy. However, activity cliffs – pairs of molecules that are highly similar in their structure but exhibit large differences in potency – have been underinvestigated for their effect on model performance. Not only are these edge cases informative for molecule discovery and optimization, but models that are well-equipped to accurately predict the potency of activity cliffs have an increased potential for prospective applications...

Speaker: Derek van Tilborg - https://twitter.com/DerekvTilborg

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