Computer Aided Drug Designing

Computer-aided drug design uses computational approaches to discover, develop, and analyse drugs and similar biologically active molecules. The ligand-based computer-aided drug discovery (LB-CADD) approach involves the analysis of ligands known to interact with a target of interest. These methods use a set of reference structures collected from compounds known to interact with the target of interest and analyse their 2D or 3D structures. The basic objective of these methods is to predict the nature and strength of binding of given molecule a target. Ab initio quantum chemistry methods, or density functional theory, are frequently used to deliver optimized parameters for the molecular mechanics calculations to predict the conformation of the small molecule and to model conformational changes in the biological target that may occur when the small molecule binds to it. The data also provide an estimate of the electronic properties (electrostatic potential, polarizability, etc.) of the drug candidate that will influence binding affinity.

 

  • Ligand and structure based drug design
  • Computational Chemistry
  • Enzyme as target
  • Receptor as target
  • QSAR/QSPR Quantitative structure activity/property relationships

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