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Table 1 Free energy

From: CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Sweetener

log(RS)a

\({\Delta \Delta }F\)b

log(CRS)c

Sucrose

0 [26]

− 6.9 \({\pm }\) 0.7

0 \({\pm }\) 0

4R-Cl-sucrose

0.70 [27]

− 10.2 \({\pm }\) 0.8

2.33 \({\pm }\) 0.76

Sucralose

2.78 [26]

− 11.7 \({\pm }\) 0.8

3.38 \({\pm }\) 0.76

Dulcin

2.40 [26]

− 10.6 \({\pm }\) 0.4

2.61 \({\pm }\) 0.59

Isovanillyl

2.60 [28]

− 11.1 \({\pm }\) 0.8

2.96 \({\pm }\) 0.74

  1. aRelative sweetness
  2. bBinding free energy relative to ethane (kcal/mol)
  3. cComputed relative sweetness is calculated with Eq. 1 in reference to sucrose
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BMC Bioinformatics

ISSN: 1471-2105

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