Table 1.
Structures, experimental log(1/Ki ) values (Ki values are expressed as molar), and log(1/Ki) values calculated by the trained NN11-3-1 and PLS models, and their leave-one-out (LOO) validation results
| Compound | Structure | log(1/Ki) (Expt.) | log(1/Ki) (NN) | log(1/Ki) (NNLOO) | log(1/Ki) (PLS) | log(1/Ki) (PLSLOO) |
|---|---|---|---|---|---|---|
| P1 |
|
5.89 | 5.61 | 5.84 | ||
| P2 |
|
5.40 | 5.25 | 5.34 | ||
| T1 |
|
5.86 | 5.91 | 5.89 | 5.78 | 5.52 |
| P3 |
|
5.32 | 5.38 | 5.87 | ||
| T2 |
|
5.41 | 5.47 | 5.54 | 5.92 | 6.04 |
| T3 |
|
5.19 | 5.46 | 5.54 | 5.42 | 5.43 |
| T4 |
|
5.29 | 5.36 | 5.36 | 5.34 | 5.39 |
| T5 |
|
5.22 | 5.43 | 5.45 | 5.32 | 5.35 |
| P4 |
|
5.60 | 5.38 | 5.54 | ||
| T6 |
|
5.28 | 5.23 | 5.24 | 5.30 | 5.35 |
| T7 |
|
5.03 | 4.95 | 5.00 | 4.96 | 4.95 |
| P5 |
|
5.70 | 5.51 | 5.52 | ||
| T8 |
|
5.52 | 5.55 | 5.53 | 5.48 | 5.55 |
| T9 |
|
5.51 | 5.58 | 5.59 | 5.39 | 5.42 |
| T10 |
|
5.57 | 5.49 | 5.46 | 5.67 | 5.69 |
| T11 |
|
5.27 | 5.18 | 5.21 | 5.26 | 5.28 |
| P6 |
|
4.78 | 5.22 | 5.64 | ||
| T12 |
|
5.15 | 5.24 | 5.24 | 5.24 | 5.19 |
| T13 |
|
5.19 | 5.18 | 5.14 | 5.41 | 5.48 |
| T14 |
|
5.64 | 5.40 | 5.36 | 5.53 | 5.55 |
| P7 |
|
4.61 | 5.12 | 5.17 | ||
| T15 |
|
5.63 | 5.68 | 5.59 | 5.63 | 5.55 |
| T16 |
|
6.28 | 6.17 | 5.96 | 5.93 | 5.78 |
| T17 |
|
5.48 | 5.58 | 5.62 | 5.69 | 5.80 |
| T18 |
|
5.76 | 5.92 | 5.92 | 5.68 | 5.82 |
| T19 |
|
5.49 | 5.52 | 5.52 | 5.34 | 5.34 |
| T20 |
|
5.36 | 5.55 | 5.66 | 5.25 | 5.28 |
| P8 |
|
5.90 | 5.59 | 5.75 | ||
| T21 |
|
6.01 | 5.95 | 5.96 | 5.88 | 5.86 |
| T22 |
|
5.52 | 5.52 | 5.19 | 5.50 | 5.52 |
| T23 |
|
5.33 | 5.61 | 5.81 | 5.73 | 5.68 |
| P9 |
|
6.20 | 5.78 | 5.68 | ||
| T24 |
|
5.88 | 5.85 | 5.82 | 5.76 | 5.73 |
| T25 |
|
5.98 | 6.14 | 6.38 | 6.12 | 6.16 |
| T26 |
|
5.78 | 5.66 | 5.64 | 6.06 | 6.15 |
| T27 |
|
6.37 | 5.83 | 5.70 | 6.00 | 6.08 |
| T28 |
|
5.42 | 5.38 | 5.35 | 5.53 | 5.51 |
| P10 |
|
5.00 | 5.21 | 5.63 | ||
| T29 |
|
5.82 | 5.83 | 5.87 | 5.69 | 5.64 |
| T30 |
|
5.69 | 5.45 | 5.26 | 5.42 | 5.30 |
| T31 |
|
5.23 | 5.19 | 5.68 | 6.00 | 6.20 |
| T32 |
|
5.32 | 5.42 | 5.98 | 5.52 | 5.62 |
| T33 |
|
5.28 | 5.47 | 5.72 | 5.47 | 5.62 |
| T34 |
|
5.68 | 5.32 | 5.27 | 5.17 | 5.12 |
| T35 |
|
5.29 | 5.40 | 5.40 | 5.39 | 5.38 |
| T36 |
|
4.97 | 4.93 | 5.17 | 5.38 | 5.47 |
| T37 |
|
5.73 | 5.81 | 5.86 | 5..60 | 5.68 |
| T38 |
|
6.24 | 6.00 | 5.90 | 5.46 | 5.36 |
| T39 |
|
5.80 | 5.58 | 5.50 | 5.48 | 5.48 |
| T40 |
|
5.97 | 6.13 | 6.11 | 5.52 | 5.45 |
| T41 |
|
5.80 | 5.74 | 5.84 | 5.80 | 5.80 |
| T42 |
|
6.24 | 5.99 | 5.91 | 5.98 | 5.96 |
| P11 |
|
5.47 | 5.57 | 5.79 | ||
| T43 |
|
5.73 | 5.81 | 6.02 | 5.74 | 5.78 |
| T44 |
|
5.21 | 5.41 | 5.40 | 5.32 | 5.33 |
| P12 |
|
5.06 | 4.78 | 5.28 | ||
| T45 |
|
4.93 | 5.37 | 5.43 | 5.23 | 5.26 |
| T46 |
|
5.03 | 5.00 | 4.95 | 5.22 | 5.17 |
| T47 |
|
4.98 | 5.39 | 5.43 | 5.15 | 5.18 |
| T48 |
|
5.39 | 5.37 | 5.39 | 5.17 | 5.17 |
| T49 |
|
5.02 | 4.96 | 4.98 | 5.40 | 5.36 |
| T50 |
|
5.40 | 5.43 | 5.43 | 5.34 | 5.30 |
| T51 |
|
4.89 | 5.02 | 5.15 | 5.36 | 5.28 |
| T52 |
|
4.85 | 5.01 | 5.02 | 5.38 | 5.41 |
| T53 |
|
5.73 | 5.46 | 5.41 | 5.68 | 5.63 |
| T54 |
|
5.48 | 5.71 | 5.80 | 5.36 | 5.36 |
| T55 |
|
5.61 | 5.82 | 5.95 | 5.49 | 5.51 |
| T56 |
|
5.48 | 5.41 | 5.39 | 5.33 | 5.38 |
| T57 |
|
5.51 | 5.58 | 5.59 | 5.30 | 5.35 |
| T58 |
|
5.48 | 5.30 | 5.27 | 5.29 | 5.33 |
| T59 |
|
4.43 | 4.75 | 4.95 | 4.88 | 4.98 |
| T60 |
|
5.21 | 5.08 | 4.69 | 4.95 | 4.88 |
| T61 |
|
4.85 | 5.21 | 5.29 | 5.32 | 5.37 |
| T62 |
|
5.87 | 5.46 | 5.40 | 5.44 | 5.37 |
| T63 |
|
5.58 | 5.23 | 5.19 | 5.34 | 5.33 |
| T64 |
|
5.28 | 5.42 | 5.43 | 5.42 | 5.44 |
| T65 |
|
6.23 | 5.53 | 5.51 | 5.23 | 5.19 |
| T66 |
|
5.18 | 5.62 | 5.71 | 5.54 | 5.63 |
| T67 |
|
5.40 | 5.57 | 5.66 | 5.32 | 5.45 |
| T68 |
|
5.39 | 5.40 | 5.52 | 5.53 | 5.55 |
| T69 |
|
5.51 | 5.20 | 5.12 | 5.14 | 5.10 |
| T70 |
|
5.66 | 5.63 | 5.63 | 5.66 | 5.57 |
| T71 |
|
6.01 | 5.31 | 5.24 | 5.79 | 5.83 |
| T72 |
|
4.88 | 5.25 | 5.34 | 5.43 | 5.54 |
| T73 |
|
5.49 | 5.45 | 5.47 | 5.46 | 5.38 |
| T74 |
|
5.56 | 5.56 | 5.59 | 5.53 | 5.53 |
| T75 |
|
5.00 | 5.32 | 5.36 | 5.35 | 5.36 |
| T76 |
|
5.15 | 5.03 | 5.01 | 5.23 | 5.18 |
| T77 |
|
5.15 | 5.25 | 5.26 | 5.03 | 5.49 |
| T78 |
|
5.47 | 5.46 | 5.07 | 5.03 | 4.77 |
| T79 |
|
4.76 | 4.84 | 4.85 | 5.19 | 5.16 |
| T80 |
|
4.60 | 4.71 | 4.72 | 4.51 | 4.35 |
| T81 |
|
7.89 | 8.31 | 8.40 | 7.98 | 7.93 |
| P13 |
|
7.55 | 7.63 | 7.87 | ||
| T82 |
|
8.59 | 8.22 | 8.05 | 7.87 | 7.73 |
| T83 |
|
7.92 | 8.02 | 8.01 | 7.96 | 7.94 |
| P14 |
|
7.70 | 8.00 | 7.69 | ||
| T84 |
|
7.08 | 7.27 | 7.40 | 7.41 | 7.49 |
| T85 |
|
6.87 | 7.04 | 7.43 | 7.16 | 7.27 |
| T86 |
|
7.48 | 7.24 | 7.13 | 7.04 | 7.01 |
| P15 |
|
8.12 | 8.11 | 7.79 | ||
| T87 |
|
7.59 | 7.57 | 7.52 | 7.76 | 7.90 |
| T88 |
|
7.49 | 7.55 | 7.21 | 7.35 | 7.07 |
| T89 |
|
6.14 | 6.10 | 6.21 | 6.31 | 6.34 |