Integrating QSAR modelling with reinforcement learning for Syk inhibitor discovery

Table 1 Comparison of molecules representation methods using PyCaret autoML framework

Method	Fingerprint category	LightGBM		Random Forest		SVR
Method	Fingerprint category	Q²	MSE CV	Q²	MSE CV	Q²	MSE CV
ECFP [58]	Circular	0.71	0.37	0.70	0.38	0.72	0.34
Mol2vec [59]	Substructure	0.64	0.46	0.60	0.51	0.47	0.66
MACCS [60]		0.63	0.47	0.61	0.50	0.60	0.49
PubChem fingerprints [61]		0.66	0.44	0.65	0.45	0.62	0.47
MAP4 [62]	String	0.64	0.46	0.61	0.50	0.69	0.38

The bold values highlight the best results within each column, corresponding to the specific model and evaluation metric

ISSN: 1758-2946