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Fragment-based de novo ligand design

Boehm H-J. Fragment-based de novo ligand design. Proceedings of the Alfred Benzon Symposium No. 39,1996. p. 402-13. [Pg.48]

Dey, F. and Caflisch, A. (2008) Fragment-based de novo ligand design by multiobjective evolutionary optimization. Journal of Chemical Information and Modeling 48, 679-690. [Pg.485]

Copenhagen, 1996, pp. 402—413. Fragment-Based de novo Ligand Design. [Pg.449]

Using the TAR RNA ligand acetylpromazine as a template structure, FLUX suggested compound 7.8 as a result of automated fragment-based de novo design. Compound 7.9 was derived from this precursor, synthesized and successfully tested in a binding assay. The distribution of pharmacophoric points is very similar in 7.7 and 7.9. [Pg.233]

Figure 3 Basic steps in the de novo ligand design using the program LUDI. First, die interaction sites are generated according to a rule-based approach (top). Then small fragments are fitted onto the interaction sites (center). Finally, positioned fragments are linked together or extended by additional groups (bottom)... Figure 3 Basic steps in the de novo ligand design using the program LUDI. First, die interaction sites are generated according to a rule-based approach (top). Then small fragments are fitted onto the interaction sites (center). Finally, positioned fragments are linked together or extended by additional groups (bottom)...
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Base fragments

De design

De novo

De novo design

De novo ligand design

De novo ligands

Design Bases

Design ligand-based

Fragment-based

Fragment-based de novo design

Ligand design

Ligand fragments

Ligand-based

Novo

Novo Design

Novo Ligand Design

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