A comprehensive study on the prediction reliability of graph neural networks for virtual screening

17 Mar 2020Soojung YangKyung Hoon LeeSeongok Ryu

Prediction models based on deep neural networks are increasingly gaining attention for fast and accurate virtual screening systems. For decision makings in virtual screening, researchers find it useful to interpret an output of classification system as probability, since such interpretation allows them to filter out more desirable compounds... (read more)

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