Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects

Table 2 Experimental (ΔG _hyd,exp) and calculated (ΔG _hyd,calc) hydration free energies (in kcal/mol) of 21 molecules capable of establishing the intramolecular hydrogen bonds

Compound	ΔG _hyd,exp	No IHB parameter		IHB parameters included
Compound	ΔG _hyd,exp	ΔG _hyd,calc	Error	ΔG _hyd,calc	Error
1	−8.62	−9.05	0.43	−7.97	0.65
2	−8.90	−13.46	4.56	−8.86	0.04
3	−8.95	−12.74	3.79	−9.08	0.13
4	−6.78	−11.28	4.50	−8.43	1.65
5	−4.68	−9.41	4.73	−6.25	1.57
6	−9.53	−17.03	7.50	−10.87	1.34
7	−4.16	−3.41	0.75	−4.01	0.15
8	−4.55	−6.80	2.25	−6.38	1.83
9	−6.23	−7.71	1.48	−6.65	0.42
10	−23.62	−28.50	4.88	−17.32	6.30
11	−4.58	−8.43	3.85	−7.12	2.54
12	−7.37	−8.25	0.88	−7.76	0.39
13	−18.06	−26.12	8.06	−18.40	0.34
14	−11.85	−18.50	6.65	−14.30	2.45
15	−4.68	−9.18	4.50	−6.92	2.24
16	−7.65	−10.14	2.49	−12.90	5.25
17	−4.91	−6.71	1.80	−5.73	0.82
18	−9.53	−18.64	9.11	−13.79	4.26
19	−5.66	−8.36	2.70	−7.95	2.29
20	−9.40	−12.74	3.34	−9.06	0.34
21	−25.47	−23.69	1.78	−24.08	1.39

1–3, 4–6, 7–13, and 14–21 belong to training set for SAMPL4, test set of SAMPL4, training set of FSD, and test set of FSD molecules, respectively

ISSN: 1758-2946