Chemically diverse ligand

As we have shown in this example, the use of templates and chemical descriptors allows RACHEL to generate chemically diverse ligand derivatives within specific user constraints. In addition, building structures from enriched corporate database fragments... 

Millan, M. J. and Seguin, L. Chemically-diverse ligands at the glycineB site coupled to N-methyl-D-aspartate (NMDA) receptors selectively block the late phase of formalin-induced pain in mice, Neurosci. Lett. 1994, 178, 139-143. 

Figure 10.6 Relationship between LogICso for inhibition of CYP3A4 and LogD7 4 for some chemically diverse ligands. (Reproduced with permission from The Thomson Corporation and Riley, R. J. The potential pharmacological and toxicological impact of P450 screening. Curr. Opin. Drug Discovery Devel. 2001, 4, 45-54. copyright 2001, The Thomson Corporation).

Pearlman R S and K M Smith 1998. Novel Software Tools for Chemical Diversity. Perspectives in Dn Discovery and Design vols 9/10/ll(3D QSAR in Drug Design Ligand/Protein Interactions ar Molecular Similarity), pp. 339-353. 

Yet, indirect information on enantioselective complexation by silica-bound antibiotics in HPLC can be extracted from the analysis of retention data of several ligands whose structure is systematically varied to explore chemical diversity in terms of functional groups, stereogenic elements, molecular complexity, and rigidity-flexibility. 

The two common-feature pharmacophores are depicted in Fig. 13.3a and b showing the mapping on to a reference molecule representative for both classes of high affinity a1A antagonists [11]. The models describe the key chemical features required for binding of structurally diverse ligands to this adrenergic re-... 

Site-specifically modified RNAs have been used in many applications to examine RNA stmcture-function relationships, RNA-protein interactions, RNA-ligand interactions, and RNA-catalysis mechanisms. Some earlier studies demonstrated the use of synthetic oligonucleotides to probe the roles of specific functional groups and detailed mechanisms in ribozyme catalysis (55). The synthesis of nucleoside analogs allows for a full-range of chemical diversity (e.g., inductive effects, space-filling capacity, etc.) to be explored, such that quantitative stmcture activity relationships can be determined for RNA enzymes and other biologically important RNAs (56). 

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