Molecular Modelling in Drug Designing

Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling designates the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. The aim of this review is to give an outline of studies in the field of medicinal chemistry in which molecular modeling has helped in the discovery process of new drugs. 

The traditional way of drug discovery is the experimental screening of large collections of chemicals against a biological target (high-throughput screening or HTS) for identifying new lead compounds. The application of rational, structure-based drug design is proven to be more capable than the traditional way of drug discovery since it aims to understand the molecular basis of a disease and utilizes the knowledge of the three-dimensional (3D) structure of the biological target in the process. State of the art structure-based drug design methods include virtual screening and de novo drug design; these serve as an efficient, alternative approach to HTS.

  • Molecular Modelling: Principles and Applications
  • Molecular graphics
  • Monte Carlo method and Molecular design software
  • Drug development
  • Retrometabolic drug design

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