Multiple binding modes

J. C. Pickens, E. A. Merritt, M. Ahn, C. L. M. J. Verlinde, W. G. J. Hoi, and E. Fan, Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes, Chem. Biol., 9 (2002) 215-224. 

Clare, R. A. Mueller, and K. Houseman, Effect of hydroxyl group configuration in hydroxyethylamine dipeptide isosteres on HIV protease inhibition Evidence for multiple binding modes, J. Med. Chem. 34 1222 (1991). 

Mattos, C. and Ringe, D. Multiple binding modes. In 3D QSAR in Drug Design. Theory, Methods and Applications, Kubinyi, H. (Ed.). ESCOM, Leiden,... 

Mattos, C. and Ringe, D. Multiple binding modes. In 3D-QSAR in Drug... 

A different example is provided by a set of elastase inhibitors. These ligands are also related by continuous SARs. This is reflected by the presence of highly potent inhibitors with diverse structures and, in addition, structurally similar ligands that display only minor potency differences. However, in contrast to factor Xa, 3D analysis reveals a more complex picture. Specifically, elastase accepts multiple binding modes, each of which is adopted by structurally... 

The entire drug discovery process, in particular at the cellular and animal level, has its own challenges [3] that contribute to the innovation deficif . It is thus imperative that computational tools deliver rapid and accurate models. At the molecular level, drug-receptor interactions continue to be too complex to provide failsafe in silico predictions [4] Entropy and the dielectric constant are but two examples of properties still under debate. The challenges of in silico drug discovery include the evaluation of multiple binding modes, accessible conformational... 

Multiple Binding Modes. Realistically, congeneric series that can be a useful construct exist only in the mind of the medicinal chemist. The orientation of the drug in the active site depends on a multitude of interactions and a minor perturbation in structure can destabilize the predominant binding mode, in favor of another. As examples, detailed... 

In 1984 the crystal structures of (Ti(OPr )2(OC(ONHCH2Ph))2)2 (52) and (Ti(OEt)(OC-(OEt))2)(ON(Ph)CPh))2 (53) were determined 576 Since then the propensity of the tartrate ligand to adopt multiple binding modes was confirmed by a number of other crystal structures 577... 

Hornak V, Balaz S, Schaper KJ, Seydel JK. Multiple binding modes in 3D-QSAR—Microbial degradation of polychlorinated biphenyls. Quant Struct-Act Rel 1998 17 427-36. 

Multiple binding modes One binding mode crystallographic)... 

Lukacova V, Balaz S. Incorporation of multiple binding modes into 3D-QSAR methods. In Holtje HD, Sippl W, eds. Rational Approaches to Drug Design. Barcelona Prous Science, 2001 354-358. 

Sovenyhazy KM, Bordelon JA, Petty JT. Spectroscopic studies of the multiple binding modes of a trimethine-bridged cyanine dye with DNA. Nucleic Acids Res 2003 31 2561-9. 

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