Table 2 Performance assessment of Structural Alphabets in terms of the local and global fit quality.
From: Structural alphabets derived from attractors in conformational space
local fit | global fit | ||||
|---|---|---|---|---|---|
alphabet |
| IQD/Å |
| IQD/Å | AIC/kbit |
M12K31 | 0.238 | 0.108 | 0.885 | 0.214 | -604 |
M16K28 | 0.225 | 0.077 | 0.770 | 0.213 | -640 |
M20K27 | 0.216 | 0.060 | 0.733 | 0.138 | -654 |
M24K23 | 0.227 | 0.066 | 0.783 | 0.144 | -638 |
M28K21 | 0.233 | 0.064 | 0.823 | 0.132 | -624 |
M32K25 | 0.214 | 0.059 | 0.700 | 0.114 | -668 |
M36K20 | 0.240 | 0.062 | 0.855 | 0.125 | -615 |
M40K20 | 0.244 | 0.065 | 0.867 | 0.138 | -611 |
M44K17 | 0.257 | 0.072 | 0.955 | 0.147 | -585 |
M48K17 | 0.255 | 0.071 | 0.918 | 0.156 | -590 |
M52K21 | 0.242 | 0.072 | 0.772 | 0.168 | -609 |
M56K17 | 0.253 | 0.070 | 0.909 | 0.170 | -589 |
M60K16 | 0.259 | 0.072 | 0.952 | 0.146 | -584 |
CGT2004 | 0.218 | 0.062 | 0.666 | 0.150 | -666 |
MSM2000 | 0.286 | 0.124 | 0.946 | 0.414 | -604 |
MxK25GA | 0.209 | 0.056 | 0.683 | 0.118 | -676 |
/Å
: median cRMSD, IQD: inter-quartile distance of cRMSD; AIC: Akaike Information Criterion. Alphabets are labelled with their MinPts parameter value (M) and alphabet size (K). The literature alphabets CGT2004 and MSM2000 are of size 27 and 28, respectively. Best performing alphabets are highlighted in bold font.