Toward a comprehensive understanding of alicyclic compounds: Bio-effects perspective and deep learning approach

The escalating use of alicyclic compounds in modern industrial production has led to a rapid increase of these substances in the environment, posing significant health hazards. Addressing this challenge necessitates a comprehensive understanding of these compounds, which can be achieved through the deep learning approach. Graph neural networks (GNN) known for its' extraordinary ability to process graph data with rich relationships, have been employed in various molecular prediction tasks. In this study, alicyclic molecules screened from PCBA, Toxcast and Tox21 are made as general bioactivity and biological targets' activity prediction datasets. GNN-based models are trained on the two datasets, while the Attentive FP and PAGTN achieve best performance individually. In addition, alicyclic carbon atoms make the greatest contribution to biological activity, which indicate that the alicycle structures have significant impact on the carbon atoms' contribution. Moreover, there are terrific number of active molecules in other public datasets, indicates that alicyclic compounds deserve more attention in POPs control. This study uncovered deeper structural-activity relationships within these compounds, offering new perspectives and methodologies for academic research in the field.