3. Designing new ligands
The methods presented below are based on a comparative analysis of ligands (ligand-based drug design) and an analysis of the interactions between a ligand and a protein (structure-based drug design). At present, there is a logical tendency for the two methods to cross-fertilize each other, since a pharmacophore can be supplemented by data from a receptor, or even completely designed from a receptor. In the description below, we'll stick to a classic approach.
3.1 Therapeutic chemistry and molecular modeling
It is essential to have a structure-activity rationale in order to identify potential ligands for a target. For a biological receptor, but with no clear information on the nature of the ligands, database screening techniques can bring out a certain number...
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Designing new ligands
Molecular modeling and systems biology
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