Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking

The objective of this study is to develop a reliable predictive model for antitumour activity and to identify potential antitumour components in Ganoderma lucidum. Four machine learning models, including Random Forest, were employed to train predictive models for antitumour activity, utilising Morgan fingerprints as molecular descriptors. The most effective model was then employed to predict the chemical composition of Ganoderma lucidum, identifying the four most probable compounds for molecular docking with known TNF-α-related targets. The findings of the study indicate that a Support Vector Machine (SVM) model exhibits an accuracy, F1 score, AUC, and sensitivity of 0.7638, 0.7638, 0.8332, and 0.7621, respectively. The model demonstrated an 80 % accuracy rate in predicting the antitumour activity of 10 FDA-approved drugs. Besides, the model identified 11 components in Ganoderma lucidum, including 3-nitroanisole, with a probability of antitumour activity exceeding 0.5, indicating their potential as antitumour agents. The results of the molecular docking procedure indicated that the four most promising antitumour compounds derived from Ganoderma lucidum exhibited a favourable binding affinity with the TNF-α target. In conclusion, this study incorporated a machine learning prediction step prior to molecular docking, thereby enhancing the reliability of the latter. Furthermore, it identified previously unreported compounds in Ganoderma lucidum with potential antitumour activity, such as 3-nitroanisole.