Structure-based molecular design

Kuntz I D, E C Meng and B K Shoichet 1994. Structure-Based Molecular Design. Accounts of Chemici Research 27 117-123. 

I. D. Kuntz, E. Meng, B. Shoichet (1994). Structure based molecular design. Acc. Chem. 

Kuntz, I.D.. Meng, E.C., and Shoichet, B.K. Structure-based molecular design. Act . 

Structure-based molecular design, computer-aided molecular design (CAMD), computer-aided drug design (CADD), approaches for lead structure identification and optimization in the drug development process. The rational design of a lead structure in drug development basically relies upon the three-dimensional structure of... 

Special prize Structure based molecular design ofAHAS inhibitors by J.-G. Wang et al., Nankai Univ., China. 

In general the relevance of predictions of structure-function relationships based on molecular modeling and structural bioinformatics are threefold. First they can be used to answer the question of which partners (proteins) could interact. Second, predictions generate new hypotheses about binding site, about molecular mechanisms of activation and interaction between two partners, and can lead to new ideas for pharmacological intervention. The third aim is to use the predictions for structure-based drug design. 

Bohacek RS, McMartin C, Guida WC. The art and practice of structure-based drug design a molecular modeling perspective. Med Res Rev 1996 16 3-50. 

All the aforementioned protein members of the cannabinoid system are large, membrane-bound proteins therefore, it is particularly difficult to obtain direct information about their tertiary structure. Thus, at the present time, structure-based drug design is not feasible. Detailed exploration of the SAR and subsequent ligand-based design are the most appropriate means for the development of molecular probes for these proteins. 

Bohm, H.-J. and Stahl, M. (2000) Structure-based library design molecular modeling merges with combinatorial chemistry. Curr. Opin. Chem. Biol. 4, 283-286. 

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