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Light-absorbing organic molecules are useful components in photocatalysts, but it is difficult to formulate reliable structure-property design rules. More than 100 million unique chemical compounds are documented in the PubChem...

Background: The side effects of drugs are not only harmful to humans but also the major reasons for withdrawing approved drugs, bringing greater risks for pharmaceutical companies. However, detecting the side effects for a given drug via traditional experiments is time- consuming and expensive. In recent years, several computational methods have been proposed to predict the side effects of drugs. However, most of the methods cannot effectively integrate the heterogeneous properties of drugs. Methods: In this study, we adopted a network embedding method, Mashup, to extract essential and informative drug features from several drug heterogeneous networks, representing different properties of drugs. For side effects, a network was also built, from where side effect features were extracted. These features can capture essential information about drugs and side effects in a network level. Drug and side effect features were combined together to represent each pair of drug and side effect, which was deemed as a sample in this study. Furthermore, they were fed into a random forest (RF) algorithm to construct the prediction model, called the RF network model. Results: The RF network model was evaluated by several tests. The average of Matthews correlation coefficients on the balanced and unbalanced datasets was 0.640 and 0.641, respectively. Conclusion: The RF network model was superior to the models incorporating other machine learning algorithms and one previous model. Finally, we also investigated the influence of two feature dimension parameters on the RF network model and found that our model was not very sensitive to these parameters.

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