Structure-based drug design approaches

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... 

M. R. Reddy and M. D. Erion, J. Enzyme Inhibitors, 14, 1 (1998). Structure-Based Drug Design Approaches for Predicting Binding Affinities of HIVl Protease Inhibitors. 

Lucas S, Heim R, Negri M, Antes I, Ries C, Schewe KE, Bisi A, Gobbi S, Hartmann RW (2008) Novel aldosteronesynthase inhibitorswith extended ear-bocyclic skeleton by a combined ligand-based and structure-based drug design approach. J Med Chem 51 6138-6149... 

Kubinyi H. Combinatorial and computational approaches in structure-based drug design. Curr Opin Drug Discov Dev 1998 1 16-27. 

An approach that integrated structure-based drug design with physicochemical properties-based approaches to optimizing drug candidate... 

HIV-1 Protease Structure-Based Drug Design Using the Free Energy Perturbation Approach... 

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