Table 1. Experimental validation of top-ranked predictions.
Name | Sequence | Ranking | Experimental |
(out of 2166) | () | ||
kCAL01 | Ac-WQVTRV | 9 | † |
kCAL02 | Ac-WQFTRL | ‡ | † |
kCAL03 | Ac-WQKTRL | 2 | † |
kCAL04 | Ac-WQRTRL | 5 | † |
kCAL05 | Ac-WQKTRI | 4 | † |
kCAL06 | Ac-WQKTRV | 1 | |
kCAL07 | Ac-WQFTKL | ‡ | |
kCAL08 | Ac-WQRTRI | 7 | |
kCAL09 | Ac-WQLTKL | 11 | |
kCAL10 | Ac-WQKTKL | 6 | |
kCAL11 | Ac-WQRTRV | 3 |
†: values with a binding affinity higher than the best previously known hexamer (). These sequences are shown in green in Fig. 5.
‡: Sequence rank obtained by ordering the quantity: , where is the sequence rank from a design run using the Amber forcefield and is the sequence rank from a run using the Charmm forcefield.