Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure–Activity Relationships

Abstract

A deep learning-based quantitative structure–activity relationship analysis, namely the molecular image-based DeepSNAP–deep learning method, can successfully and automatically capture the spatial and temporal features in an image generated from a three-dimensional (3D) structure of a chemical compound. It allows building high-performance prediction models without extracting and selecting features because of its powerful feature discrimination capability. Deep learning (DL) is based on a neural network with multiple intermediate layers that makes it possible to solve highly complex problems and improve the prediction accuracy by increasing the number of hidden layers. However, DL models are too complex when it comes to understanding the derivation of predictions. Instead, molecular descriptor-based machine learning has clear features owing to the selection and analysis of features. However, molecular descriptor-based machine learning has some limitations in terms of prediction performance, calculation cost, feature selection, etc., while the DeepSNAP–deep learning method outperforms molecular descriptor-based machine learning due to the utilization of 3D structure information and the advanced computer processing power of DL.

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