Sep 16, 2019 · Computational drug discovery provides an efficient tool for helping large-scale lead molecule screening. One of the major tasks of lead ...

Oct 6, 2021 · In this work, we proposed a simple OnionNet-2—a 2D CNN based regression model to predict protein-ligand △G, which adopts the rotation-free ...

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction - zhenglz/onionnet.

Aug 9, 2016 · We propose to replace a monolithic network with our novel cascade of feature-sharing deep classifiers, called OnionNet, where subsequent stages ...

OnionNet-2. OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity. One of the greatest advantages ...

Mar 22, 2021 · In this study, we proposed a simple scoring function (called OnionNet-2) based on convolutional neural network to predict \triangleG. The ...

Feb 18, 2021 · The OnionNet is used to extract a feature map from the three-dimensional structure of a protein–drug molecular complex. The SE module is added ...

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This study provides a simple but efficient scoring function for predicting protein-ligand binding free energy based on convolutional neural network and ...

Dec 4, 2020 · Different from existing methods, single-view depth prediction and camera pose estimation are trained view by view, where the variations between ...