Structure-aided drug design

Rings, D. Structure-aided drug design crystallography and computational approaches./. Nucl. Med. 1995, 36... 

Homans SW. (2004) NMR spectroscopy tools for structure-aided drug design. Angew Chem Int Ed 43 290-300. 

Structure-Based Drug Design (or Structure-Aided Drug Design)... 

Thiel KA. Structure-aided drug design s next generation. Nat Biotechnol 2004 22 513-519. 

An extensive review on NMR spectroscopy of RNA in which also homo- and heteronuclear couplings are discussed has been written by Schwalbe and co-workers. A review on the role of NMR spectroscopy in structure-aided drug design, in which a special attention has been paid to dipolar couplings, has been published by Homans. ... 

In this chapter, we briefly review various aspects of the chemical information systems used by the chemist for literature and patent searches the field of computer-aided drug design technologies, cheminformatics, as well as other applications. We place special emphases on the ligand-based techniques and only briefly mention the structure-based design technologies. 

Murray CW, Clark DE, Auton TR, Firth MA, Li J, Sykes RA, Waszkowycz B, Westhead DR, Young SC. PRO SELECT combining structure-based drug design and combinatorial chemistry for rapid lead discovery. J Comput Aided Mol Des 1997 11 193-207. 

McMartin C, Bohacek RS. QXP powerful, rapid computer algorithms for structure-based drug design. J Comput-Aided Mol Design 1997 11 333-344. 

Funatsu K. Miyao T. Arakawa M. Systematic generation of chemical structures for rational drug design based on QSAR models. Current Computer-Aided Drug Design, 2011, 7 (1), 1-9. 

Advances in computer design and improved speed of numerical iteration to make three-dimensional simulation of macromolecules practical without crystallization of proteins. These simulations provide structural information about active sites, binding domains, or immunodominant sites, and confirmation. Integration of these advances allow structure-based and computed-aided drug design. 

Viswanadhan, V. N., et al., An Estimation of the Atomic Contribution to Octanol-Water Partition Coefficient and Molar Refractivity from Fundamental Atomic and Structural Properties Its Uses in Computer Aided Drug Design. Math. Comput. Model., 1990 14, 505-510. 

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