The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
2001; Elsevier BV; Volume: 6; Issue: 5 Linguagem: Inglês
10.1016/s1359-6446(00)01665-2
ISSN1878-5832
AutoresBrett R. Beno, Jonathan S. Mason,
Tópico(s)Click Chemistry and Applications
ResumoMolecular diversity and similarity methods relevant to drug-receptor interactions are key for the design of combinatorial libraries for lead discovery and optimization. BCUT chemistry-space values for ligands have been used for many diversity-related applications and incorporate receptor-relevant properties such as hydrogen bonding and polarizability. Three-dimensional (3D) multiple-point pharmacophore descriptors (fingerprints) quantify diversity (or similarity) in terms of combinations of three or four functional groups associated with non-covalent ligand-receptor binding. BCUTs and pharmacophore fingerprints have been effectively utilized to design diversity libraries, and also show promise for focused library design.
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