Harnessing Shannon entropy-based descriptors in machine learning models to enhance the prediction accuracy of molecular properties

Table 1 List of datasets used in neural/graph-based models to evaluate SEF

Dataset	Target	Model type	Source/reference
IC₅₀ values of binding molecules to tissue factor pathway inhibitor	pCheMBL/MW	Regression	EMBL-EBI
BEI values of binding molecules to the tissue factor pathway inhibitor	BEI/MW	Regression	EMBL-EBI
K_i values of binding molecules to coagulation factor 11	pCheMBL/MW	Regression	EMBL-EBI
Toxicity classification as per Ames mutagenicity	Toxicity	Classification	TU-BERLIN
Partition coefficient values of binding molecules to the p53-binding protein Mdm2	logP	Regression	OPEN BABEL/EMBL-EBI

ISSN: 1758-2946