Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network

T Nikolaienko, O Gurbych, M Druchok
J Comp Chem 43, (2022) 10, 728-739.
AI/ML Published: (Jan/2022)

Drug discovery pipelines typically involve high?throughput screening of large amounts of compounds in a search of potential drugs candidates. As a chemical space of small organic molecules is huge, a “navigation” over it urges for fast and lightweight computational methods, thus promoting machine?learning approaches for processing huge pools of candidates. In this contribution, we present a graph?based deep neural network for prediction of protein?drug binding affinity and assess …

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