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. Author manuscript; available in PMC: 2013 May 1.
Published in final edited form as: J Comput Aided Mol Des. 2012 Feb 25;26(5):475–487. doi: 10.1007/s10822-012-9554-1

Table 1.

Experimentally measured binding affinities of various host-guest complexes. Measurements are reported as mean ± S.D.

Host Guest Ka (M−1) ΔG (kcal/mol) ΔH (kcal/mol) ΔS (cal/mol.K)
H1 G1 1.8 ± 0.1 × 104 −5.84 - -
G2 1.5 ± 0.1 × 105 −7.10 - -
G3 9.0 ± 0.6 × 104 −6.80 - -
G4 1.1 ± 0.1 × 103 −4.17 - -
G5 2.6 ± 0.1 × 104 −6.06 - -
G6 6.5 ± 0.7 × 107 −10.72 − -
G7 5.3 ± 0.4 × 105 −7.85 - -
H2 G8 2.9 ± 0.5 × 104 −6.12 −8.5 (± 0.5) −7.9 (± 1.9)
G9 2.6 ± 0.5 × 105 −7.43 −3.8 (± 0.2) 12.0 (± 1.0)
H3 G8 1.0 ± 0.1 × 107 −9.60 −7.2 (± 0.3) 8.1 (± 0.9)
G9 3.6 ± 0.4 × 106 −8.99 −4.2 (± 0.1) 16.0 (± 1.0)