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. 2023 Apr 20;28(8):3588. doi: 10.3390/molecules28083588

Table 2.

Applicability domains of all six machine learning models.

Models	Applicability Domain (AD)	Outliers of Test Set
AChE-CART	D_i ≤ D_k + 0.5 × S_k = 0.3311 + 0.5 × 0.3447 = 0.5035	121/590
AChE-CHAID	D_i ≤ D_k + 0.5 × S_k = 1.1011 + 0.5 × 0.7766 = 1.4894	130/590
AChE-RF	D_i ≤ D_k + 0.5 × S_k = 5.5469 + 0.5 × 3.2381 = 7.1660	121/590
BACE1-CART	D_i ≤ D_k + 0.5 × S_k = 0.3826 + 0.5 × 0.4915 = 0.6284	43/464
BACE1-CHAID	D_i ≤ D_k + 0.5 × S_k = 0.5055 + 0.5 × 0.5208 = 0.7659	66/464
BACE1-RF	D_i ≤ D_k + 0.5 × S_k = 3.9731 + 0.5 × 2.3496 = 5.1479	95/464