A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure-Activity Relationship Model vs the Graph Convolutional Network.

Abstract

The prediction and evaluation of the biodegradability of molecules with computational methods are becoming increasingly important. Among the various methods, quantitative structure–activity relationship (QSAR) models have been demonstrated to predict the ready biodegradation of chemicals but have limited functionality owing to their complex implementation. In this study, we employ the graph convolutional network (GCN) method to overcome these issues. A biodegradability dataset from previous studies was trained to generate prediction models by (i) the QSAR models using the Mordred molecular descriptor calculator and MACCS molecular fingerprint and (ii) the GCN model using molecular graphs. The performance comparison of the methods confirms that the GCN model is more straightforward to implement and more stable; the specificity and sensitivity values are almost identical without specific descriptors or fingerprints. In addition, the performance of the models was further verified by randomly dividing the dataset into 100 different cases of training and test sets and by varying the test set ratio from 20 to 80%. The results of the current study clearly suggest the promise of the GCN model, which can be implemented straightforwardly and can replace conventional QSAR prediction models for various types and properties of molecules.