Ligand Based Pharmacophore

[Daniel-Ibarrola]

We need to be able to extract pharmacophores from a set of ligands. To do this a proper algorithm for pharmacophore elucidation must be implemented. Several algorithms have been developed in this regard, some examples include:

• Clique detection
• The genetic algorithm
• Recursive distance partitioning
• 3D Pharmacophore Signatures
• Gibbs Sampling