Journal of Cheminformatics

Table 1 Description of the chemical datasets employed to assess the performance of the Choquet integral-based QuBiLS-MIDAS descriptors

From: Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

	ACE	ACHE	BZR	COX2	DHFR	GPB	THER	THR
Total	114	111	163	322	397	66	76	88
Training	76	74	98	188	237	44	51	59
Test	38	37	49	94	124	22	25	29
Inactive			16	40	36
Activity	pIC₅₀	pIC₅₀	pIC₅₀	pIC₅₀	pIC₅₀	pK_i	pK_i	pK_i
Value range	2.1–9.9	4.3–9.5	5.5–8.9	4.0–9.0	3.3–9.8	1.3–6.8	0.5–10.2	4.4–8.5

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ISSN: 1758-2946

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