Molecular structure-based ligand design

Kollman PA (1998) Recent advances in structure-based ligand design using molecular mechanics and monte carlo methods, Pharm Res, 15 368-370... 

MIFs can be applied in many ways, and the reader is referred to Cruciani s recently published book on this topic." In addition to their frequent usage in deriving 3D QSARs for low-molecular weight compounds, they can guide the process of structure-based ligand design, they can... 

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. 

In the absence of useful three-dimensional information about the site, the designer can only build novel molecular structures based on molecular similarity with existing active molecules. Ligand-based design requires the resolution of a number of technical issues. These are itemized below. 

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