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Visualizing convolutional neural network protein-ligand scoring
2018
Journal of Molecular Graphics and Modelling
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning techniques can make use of the increasing amounts of structural data that are becoming publicly available. Convolutional neural network (CNN) scoring functions in particular have shown promise in pose selection and affinity prediction for protein-ligand
doi:10.1016/j.jmgm.2018.06.005
pmid:29940506
pmcid:PMC6343664
fatcat:t2edx34y4rbo7kz5yz3ziirwyy