Drug Targeting and Design

The most fundamental goal in drug design is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics are most often used 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 therapeutic response of a drug depends upon the interaction of drug molecules with cell on cell membrane related biological events at receptor sites in concentration dependent manner.

Selective and effective localization of the pharmacologically-active moiety at preidentified target(s) in therapeutic concentration, while restricting its access to non-target(s) normal cellular linings, thus minimizing toxic effects and maximizing the therapeutic index accounts from effective and efficient drug delivery.

Molecular mechanics methods may also be used to provide semi-quantitative prediction of the binding affinity. Also, knowledge-based scoring function may be used to provide binding affinity estimates. These methods use linear regression, machine learning, neural nets or other statistical techniques to derive predictive binding affinity equations by fitting experimental affinities to computationally derived interaction energies between the small molecule and the target.

  • Factors influencing Drug Targeting
  • Advances in Drug Targeting components
  • Recent Approaches to Drug Targeting
  • Rational Drug Design
  • Computer Aided Drug Design
  • Drug Design Theory
  • Role of Computers in Drug Design: Their Success and Failure
  • Rational Drug Design Software
  • RACHEL Software Package
  • Advanced Drug Delivery
  • Nano Materials
  • Targeted drug delivery
  • Nanoparticles

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