MutagenPred-GCNNs: A Graph Convolutional Neural Network-Based Classification Model for Mutagenicity Prediction with Data-Driven Molecular Fingerprints
Shimeng Li, Li Zhang, Huawei Feng, Jinhui Meng, Di Xie, Liwei Yi, Isaiah T. Arkin, Hongsheng Liu
Topics & Concepts
InterpretabilityConvolutional neural networkGraphMolecular descriptorComputer scienceArtificial intelligenceQuantitative structure–activity relationshipIdentification (biology)chEMBLPattern recognition (psychology)Machine learningChemistryBiologyDrug discoveryBiochemistryTheoretical computer scienceBotanyComputational Drug Discovery MethodsMachine Learning in Materials ScienceCholinesterase and Neurodegenerative Diseases