Drug design projects

The first X-ray structure of influenza neuraminidase was determined in the early 1980s (146), Ten years later, a landmark paper (147) described a highly efficient drug design project at Monash University in Australia. This project yielded antiviral compound (69)(zana-mivir, Relenza, or Flunet), which was developed into one of the first drugs to be created through use of SBDD. Previous structural work had revealed that the active site of neuraminidase has several rigid pockets and nu-... 

In Section 7.1.2, the most frequent docking scenarios occurring in drug design projects have been introduced. Since a variety of docking algorithms have been developed, the question arises which algorithm or software is most useful for the individual scenarios. 

As mentioned, the first step in any drug design project is to determine the biological area of interest. Usually this is not a problem—modeling can be added to an ongoing research effort. It then becomes necessary to gather as much information as possible and to determine how modeling can best be applied. A minimum amount of information about the problem is required to... 

Sperandio, O., Miteva, M.A., and Villoutreix, B.O. (2008) Combining ligand and structure-based methods in drug design projects. Current Computer-Aided Drug Design, 4, 250-258. 

Other assays typically employed in the course of a drug design project include physicochemical binding assays (based on, for example, NMR or Biacore surface plasmon resonance methodologies), mode-of-action cell assays (e.g., employing a specific antibody-based biomarker readout of the target or a downstream target), and phenotypic assays (e.g., cell proliferation assays). 

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