Ligand-based approaches

Ekins, S., Mirny, L. and Schuetz, E.G. (2002) A Ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR,... 

Mestres, J., Couce-Martin, L., Gregori-Puigjane, F Cases, M. and Boyer, S. (2006) Ligand-based approach to in silico pharmacology nuclear receptor profiling. 

The ligand-based approach of conformationally constrained peptides has been widely used. The process involves the incorporation of conformational constraints into known peptides, either agonist or antagonist, which enforce a... 

This chapter focuses on computational studies which employ a combination of structure-based and 3D QSAR methods as a mean to predict the affinity of a ligand for its receptor. The comprehensive utility of this approach is exemplified by case studies published in the last few years and from our laboratory. Special emphasis will be placed on a detailed description of the combined structure-ligand-based approach and the successful application of this procedure to the design of novel drug molecules. 

Ligand-Based Approaches to Colchicine Site Inhibitors... 

The results achieved by ligand-based approaches described in this section are summarized in Table 1. 

There is no single method that performs best or performs well for all systems. Even if structural information about the protein is available, structure-based virtual screening methods will not necessarily outperform ligand-based approaches (74, 75). The different... 

Wilson GL, Lill MA (2011) Integrating structure-based and ligand-based approaches for computational drug design. Future Med Chem 3(6) 735-750... 

In the ligand-based approach, a pharmacophore is deduced from the arranged key interactions of active ligands - having the same binding mode to the... 

Structure-based drug design approaches rely on the availability of structural information about protein-ligand complexes. In contrast, ligand-based approaches rely only on the experimental structure-activity relationships for ligands only. As discussed above, QSAR methods are typically used to find correlations between ligands binding affinities and their chemical descriptors. As an innovative use of QSAR approaches, several so-called receptor-dependent quantitative structure-activity relationship (RD-QSAR) methods have been... 

Virtual screening, with experimental verification by biological screening, has provided a validation of many of the molecular similarity 1 diversity methods used for combinatorial library design, and some ligand-based approaches and examples are discussed in Section 3. 

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