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This 3 linker was demonstrated to be suitable for constructing scFv due to its high flexibility, and has since been applied to many other scFvs [47-49]. The linker database was built based on the assumption that the observed loop sequences in the X-ray crystal structures or the NMR solution structures are likely to adopt an extended conformation as linkers in the fusion protein. The final loop database contains 14,734 sequences that fit both the authors’ records in the PDB files, and the searching criteria by the DSSP program which automatically identifies secondary and loop structures of proteins . The basic input to the program is the desired length of the linker sequence, expressed as either the number of residues, or a distance in angstroms.

As shown in Table S2 the average concentrations of Ni, Si, Zn, and Cr of the alloys designed by MLDS are 2.29 wt%, 0.51 wt%, 0.25 wt%, and 0.06 wt%, respectively. While those of the alloys designed by P2C model are 2.46 wt%, 0.55 wt%, 0.30 wt%, and 0.12 wt%, respectively, which are 0.17 wt%, 0.04 wt%, 0.05 wt%, and 0.06 wt% higher, compared with alloys designed by MLDS. In addition, in terms of the standard deviation, the maximum value and minimum value of the predictions (i.e., the fluctuation range of the composition design), the MLDS performs much better than the P2C model.

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