COX-2	Cyclooxygenase-2
RFC	Random Forest Classifier
DL	Deep learning
GNN	Graph neural network
GAT	Graph Attention Network
GCN	Graph Convolutional Network
MPNN	Message Passing Neural Network
TCM	Traditional Chinese Medicine
CRC	Colorectal cancer
ML	Machine learning
MOA	Mechanisms of action
ECFP	Extended connectivity fingerprint
RFC_ECFP	RFC with ECFPs as model’s input
DL_ECFP	DL with ECFPs as model’s input
RFC_graph	RFC with molecular graphs as model’s input
AP	Average Precision
AUC	The highest Area Under the Curve
ROC	The Receiver Operating Characteristic
TN	True negative
FP	False positive
DL_ECFP_r	DL model using dimensionality-reduced ECFP
DL_graph_r	DL model using dimensionality-reduced molecular graph
DL_ECFP_graph	DL model using combination of ECFP and molecular graph
RFC_ECFP_r	RFC model using dimensionality-reduced ECFP
RFC_graph_r	RFC model using dimensionality-reduced molecular graph
RFC_ECFP_graph	RFC model using a combination of ECFP and molecular graph
ECE	Expected Calibration Error