Pharmacophore Modeling

Pharmacophore approaches are successful subfields of computer-aided drug design (CADD) which have become one of the major tools in hit identification, lead optimization, and rational design of new drugs. A pharmacophore model is the ensemble of common steric and electronic features that are necessary to ensure the optimal molecular interactions with a specific biological target and to trigger (or block) its biological response. This can be used to represent and characterize molecules on schematic 2D or 3D level by identifying the essential properties of molecular recognition. Most of the atom or group in a compound can be reduced to a pharmacophore feature (or pharmacophore fingerprints). These molecular patterns would be presented by several chemical properties, such as hydrogen bond donors or acceptors, aromatic, cationic, etc., which can be used to analyze the similarity among a library of small molecules and identify the key contributing features to the biological function.

  1. Subtracks
  2. Ligand based
  3. Structure based
  4. 2d and 3d Modeling
  5. Tools required For modeling
  6. Importance of pharmacophore

 

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