Receptor based design

Kuyper LF, Roth B, Baccanari DP, Ferone R, Beddell CR, Champness JN et al. Receptor-based design of dihydrofolate reductase inhibitors comparison of crys-tallographically determined enzyme binding with enzyme affinity in a series of carboxy-substituted trimethoprim analogues. J Med Chem 1982 25 1120-2... 

Ligand-based design Receptor-based design... 

The use of absolute similarity and diversity methods provides useful information about overall similarities and differences between molecules, or databases of molecules, but for certain similarity and diversity design applications, the use of a relative measure that is internally referenced to a feature or substructure of interest can provide a more powerful tool. This is true for a receptor-based design and for ligand-based design around a feature or substructure of interest. A common frame of reference enables ligand-based and receptor-based studies to be combined, for example with reagents in an active site and on a template... 

We have presented a netv procedure, called PathFinder, aimed at encoding the GRID molecular interaction fields into invariant shape-descriptors, suitable for similarity and complementarity issues. Shape similarity is the underlying foundation of ligand-based methods tvhile shape complementarity is the basis of many receptor-based designs. 

Receptor-based design refers to the process of determining the three-dimensional structure of a macromolecular target and using this information to design ligands to interact with it. In general there have been few cases where the structure of a macromolecule or receptor... 

An interesting example of how this approach can be used to assess the validity of a drug design hypothesis is provided by the receptor-based design of sialidase inhibitors as potential anti-influenza drugs. 

MOE s Pharmacophore Modeling and Structure-Based Design modules are power means to perform ligand-based design and receptor-based design to screen ligand databases for novel lead discovery. Available at ... 

Sybyl Interface to FlexX, Receptor-Based Design Manual, Tripos, Inc. Version 6.81, May 2002. http //www.tripos.com. 

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