De novo design program

By using SEEDS for output structures generated through de novo design programs, we can obtain the derivatives with minimal chemical efforts and can eluci-... 

Output Structures Obtained from de Novo Design Program(s)... 

First, we obtained 1000 output structures, however, most of these structures were not commercially available or synthetically feasible. As previously mentioned, this problem appears to apply to most de novo design programs that build structures sequentially. 

Fig. 6.11 Library design based on locations of Cdk4-specific amino acid residues using de novo design programs.

The first function of this type was developed by Bohm [70] for the de novo design program LUDI [35, 36] ... 

It is worth noting that one compound that resulted from using MCDNLG was later selected for preclinical development. This marks one of the few unambiguous success stories reported in the literature for a de novo design program. 

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