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.

The emphasis will be on lead generation and optimization.It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to expect molecular and biological properties. Structure-based drug discovery is central to the efficient development of therapeutic agents and to the understanding of metabolic processes. 

  • Molecular Modelling: Principles and Applications
  • Molecular graphics
  • Genetic function approximation to QSAR
  • Molecular dynamics and density-functional theory
  • Molecular mechanisms of DNA damage repair
  • Development of novel therapeutic agents
  • Targeted drug delivery and gene therapy
  • Molecular docking studies
  • Molecular Medicine
  • Computational Molecular Biology
  • Molecular Therapeutics

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