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Table 2 Comparison of TS-compound pairs versus RPairs

From: Identification of reaction organization patterns that naturally cluster enzymatic transformations

Cluster ID Number of total reactions Number of reactions with only matching pairs Number of reactions with no matched pairs Number of reactions with mixed pair matches Number of RPAIRs in a CTS Number of matching TS-compound pairs Number of mismatched TS-compound pairs Inferior interval 0.025 Superior interval 0.975 Average value of the interval
General 6392 4869 618 905 11,193 8966 2127 0.8006 0.8153 0.8070
CTS-1 1627 960 391 276 3254 2196 1058 0.6587 0.6909 0.6748
CTS-2 1059 1016 43 0 1059 1016 43 0.9467 0.9704 0.9586
CTS-3 1028 926 102 0 1028 926 102 0.8818 0.9183 0.9
CTS-4 897 867 8 22 1794 1756 38 0.9717 0.985 0.9783
CTS-5 439 435 1 3 878 873 5 0.9884 0.9981 0.9933
CTS-6 349 341 0 8 698 690 8 0.9794 0.995 0.9872
CTS-7 150 1 17 132 450 206 244 0.412 0.5039 0.458
CTS-8 143 57 7 79 286 193 93 0.6195 0.7278 0.6737
CTS-9 103 51 3 49 206 151 55 0.6707 0.791 0.7309
CTS-10 97 2 0 95 291 196 95 0.6187 0.7261 0.6724
CTS-11 82 0 0 82 246 163 83 0.6024 0.7203 0.6613
CTS-12 66 58 8 0 66 58 8 0.7906 0.9453 0.868
CTS-13 54 39 7 8 108 86 22 0.7158 0.8664 0.7911
CTS-14 42 21 5 16 84 58 26 0.5882 0.7841 0.6862
CTS-15 29 28 0 1 58 57 1 0.9373 0.9996 0.9684
CTS-16 26 0 0 26 78 29 49 0.2687 0.4812 0.3749
CTS-17 24 0 0 24 72 48 24 0.5545 0.77 0.6623
CTS-18 16 8 0 8 48 37 11 0.6434 0.877 0.7602
CTS-19 14 5 6 3 28 13 15 0.2867 0.6467 0.4667
CTS-20 12 11 1 0 12 11 1 0.7151 0.9977 0.8564
CTS-21 12 4 3 5 24 13 11 0.3449 0.7318 0.5384
CTS-22 10 6 1 3 20 15 5 0.5443 0.9085 0.7264
  1. We compared the numbers of hits and fails of our predicted pairs with RPairs in the KEGG RPAIR dataset. The table presents precision estimations based on the calculated posterior probabilities of each group. The confidence interval and average value are shown in the last 3 columns