Table 2 Pockets and descriptors calculation for Sirtuin1 model
From: In-silico screening of Schistosoma mansoni Sirtuin1 inhibitors for prioritization of drug candidates
Name | Volume [Å]3 | Surface [Å]2 | Lipo surface [Å]2 | Depth [Å] | Simple score |
|---|---|---|---|---|---|
P0 | 2117.23 | 2817.48 | 1667.61 | 27.66 | 0.6 |
P1 | 665.35 | 852.27 | 558.99 | 18.26 | 0.44 |
P2 | 605.27 | 765.08 | 445.91 | 16.5 | 0.33 |
P3 | 482.42 | 960.84 | 633.42 | 12.77 | 0.32 |
P4 | 442.11 | 793.97 | 462.03 | 16.59 | 0.24 |
P5 | 281 | 618.08 | 400.35 | 13.89 | 0.15 |
P6 | 241.21 | 180.08 | 175.7 | 18.94 | 0 |
P7 | 213.87 | 330.72 | 200.03 | 8.92 | 0.04 |
P8 | 196.15 | 322.3 | 206.77 | 10.56 | 0 |
P9 | 186.27 | 436.36 | 274.88 | 10.81 | 0 |
P10 | 183.57 | 233.86 | 187.31 | 10.71 | 0 |
P11 | 167.65 | 409.83 | 251.77 | 9.69 | 0.02 |
P12 | 144.29 | 285.9 | 169.88 | 7.47 | 0 |
P13 | 138 | 416.77 | 291.98 | 9.49 | 0 |
P14 | 135.17 | 336.34 | 263.55 | 9.61 | 0 |
P15 | 130.3 | 359.5 | 268.5 | 8.44 | 0 |
P16 | 122.72 | 361.74 | 153.14 | 6.71 | 0 |
P17 | 115.41 | 179.24 | 149.15 | 10.5 | 0 |
P18 | 112.84 | 247.52 | 203.21 | 9.15 | 0.05 |
P19 | 112.07 | 299.23 | 219.08 | 7.94 | 0 |
P20 | 111.81 | 343.81 | 194.84 | 10.21 | 0 |
P21 | 105.14 | 200.69 | 145.01 | 6.16 | 0 |
P22 | 103.34 | 112.15 | 76.41 | 11.79 | 0 |