From: Maximum common property: a new approach for molecular similarity
Molecule 8c | Target | \({{IC}}_{50}\) | Molecule 7j | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
OBabel_FP2 | SHAFTS | ISIDA | SMSD | MSChd | \({\hbox {TcIC}}_{50}\) | OBabel_FP2 | SHAFTS | ISIDA | SMSD | MSChd | \({\hbox {TcIC}}_{50}\) | ||
1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 8c | 0.05 | 0.82 | 0.78 | 0.88 | 0.61 | 0.42 | 0.02 |
0.90 | 1.00 | 0.97 | 0.67 | 0.97 | 0.97 | 7c | 0.06 | 0.92 | 0.82 | 0.90 | 0.83 | 0.43 | 0.03 |
0.91 | 1.00 | 0.97 | 0.95 | 0.77 | 0.74 | 8f | 0.09 | 0.88 | 0.80 | 0.90 | 0.64 | 0.60 | 0.04 |
0.92 | 1.00 | 0.90 | 0.90 | 0.70 | 0.74 | 8l | 0.09 | 0.89 | 0.77 | 0.97 | 0.61 | 0.35 | 0.04 |
0.77 | 0.87 | 0.90 | 0.65 | 0.77 | 0.68 | 6c | 0.106 | 0.74 | 0.73 | 0.81 | 0.60 | 0.29 | 0.05 |
0.98 | 0.79 | 1.00 | 0.97 | 0.75 | 0.55 | 8b | 0.12 | 0.80 | 0.88 | 0.88 | 0.62 | 0.33 | 0.06 |
0.82 | 0.84 | 0.88 | 0.67 | 0.71 | 0.37 | 7l | 0.17 | 1.00 | 0.83 | 1.00 | 0.92 | 0.62 | 0.08 |
0.72 | 0.87 | 0.87 | 0.67 | 0.53 | 0.35 | 6i | 0.18 | 0.79 | 0.73 | 0.83 | 0.61 | 0.29 | 0.09 |
0.92 | 1.00 | 0.97 | 0.93 | 0.75 | 0.35 | 8i | 0.18 | 0.89 | 0.78 | 0.90 | 0.62 | 0.43 | 0.09 |
0.89 | 0.76 | 0.97 | 0.87 | 0.46 | 0.33 | 8d | 0.19 | 0.86 | 0.91 | 0.90 | 0.68 | 0.64 | 0.09 |
0.90 | 0.93 | 0.97 | 0.92 | 0.56 | 0.33 | 8e | 0.19 | 0.87 | 0.77 | 0.90 | 0.65 | 0.42 | 0.09 |
0.91 | 0.90 | 0.97 | 0.90 | 0.55 | 0.31 | 8h | 0.20 | 0.88 | 0.74 | 0.90 | 0.64 | 0.33 | 0.09 |
0.97 | 0.77 | 1.00 | 0.92 | 0.50 | 0.25 | 8a | 0.24 | 0.79 | 0.87 | 0.88 | 0.65 | 0.69 | 0.12 |
0.82 | 0.89 | 0.95 | 0.70 | 0.74 | 0.24 | 7f | 0.25 | 0.99 | 0.77 | 0.92 | 0.87 | 0.51 | 0.12 |
0.88 | 0.82 | 0.97 | 0.65 | 0.69 | 0.23 | 7b | 0.26 | 0.90 | 0.76 | 0.90 | 0.85 | 0.33 | 0.13 |
0.82 | 1.00 | 0.95 | 0.69 | 0.73 | 0.23 | 7i | 0.26 | 1.00 | 0.82 | 0.92 | 0.89 | 0.44 | 0.13 |
0.82 | 1.00 | 0.95 | 0.67 | 0.53 | 0.21 | 7h | 0.28 | 0.99 | 0.83 | 0.92 | 0.92 | 0.34 | 0.14 |
0.73 | 0.71 | 0.90 | 0.59 | 0.46 | 0.16 | 6a | 0.35 | 0.69 | 0.87 | 0.81 | 0.64 | 0.64 | 0.18 |
0.91 | 0.74 | 0.97 | 0.85 | 0.45 | 0.16 | 8g | 0.35 | 0.88 | 0.88 | 0.90 | 0.67 | 0.71 | 0.18 |
0.71 | 0.82 | 0.87 | 0.61 | 0.37 | 0.15 | 6h | 0.37 | 0.78 | 0.75 | 0.83 | 0.63 | 0.43 | 0.19 |
0.80 | 0.73 | 0.95 | 0.68 | 0.54 | 0.15 | 7e | 0.37 | 0.97 | 0.94 | 0.92 | 0.89 | 0.35 | 0.19 |
0.82 | 0.74 | 0.95 | 0.62 | 0.43 | 0.14 | 7g | 0.40 | 1.00 | 0.84 | 0.92 | 0.97 | 0.73 | 0.21 |
0.87 | 0.71 | 0.97 | 0.61 | 0.61 | 0.12 | 7a | 0.46 | 0.88 | 0.91 | 0.90 | 0.89 | 0.71 | 0.24 |
0.71 | 0.90 | 0.87 | 0.68 | 0.54 | 0.12 | 6f | 0.47 | 0.78 | 0.75 | 0.83 | 0.63 | 0.46 | 0.25 |
0.91 | 0.91 | 0.90 | 0.88 | 0.54 | 0.11 | 8k | 0.51 | 0.88 | 0.72 | 0.97 | 0.62 | 0.35 | 0.27 |
0.70 | 0.71 | 0.87 | 0.60 | 0.38 | 0.11 | 6g | 0.52 | 0.77 | 0.88 | 0.83 | 0.66 | 0.66 | 0.28 |
0.76 | 0.76 | 0.90 | 0.63 | 0.56 | 0.10 | 6b | 0.54 | 0.73 | 0.83 | 0.81 | 0.61 | 0.31 | 0.29 |
0.80 | 0.75 | 0.95 | 0.64 | 0.44 | 0.10 | 7d | 0.55 | 0.97 | 0.87 | 0.92 | 0.94 | 0.74 | 0.30 |
0.70 | 0.86 | 0.87 | 0.62 | 0.38 | 0.08 | 6e | 0.70 | 0.77 | 0.77 | 0.83 | 0.64 | 0.33 | 0.40 |
0.68 | 0.74 | 0.87 | 0.61 | 0.39 | 0.08 | 6d | 0.71 | 0.75 | 0.91 | 0.83 | 0.68 | 0.68 | 0.40 |
0.71 | 0.70 | 0.81 | 0.63 | 0.36 | 0.06 | 6k | 0.86 | 0.78 | 0.85 | 0.90 | 0.61 | 0.37 | 0.50 |
0.92 | 0.75 | 0.90 | 0.83 | 0.42 | 0.04 | 8j | 1.43 | 0.89 | 0.85 | 0.97 | 0.65 | 0.65 | 0.83 |
0.82 | 0.70 | 0.88 | 0.65 | 0.52 | 0.03 | 7k | 1.91 | 0.99 | 0.99 | 1.00 | 0.95 | 0.50 | 0.97 |
0.71 | 0.70 | 0.81 | 0.59 | 0.38 | 0.02 | 6j | 2.16 | 0.78 | 0.86 | 0.90 | 0.64 | 0.64 | 1.00 |
0.82 | 0.78 | 0.88 | 0.61 | 0.42 | 0.02 | 7j | 2.25 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 |