Computer Aided Drug Designing-CADD

Fast expansion in this area has been made possible by advances in software and hardware computational power and sophistication, identification of molecular targets, and an increasing database of publicly available target protein structures. CADD is being utilized to identify hits (active drug candidates), select leads (most likely candidates for further evaluation), and optimize leads i.e. transform biologically active compounds into suitable drugs by improving their physicochemical, pharmaceutical, ADMET /pk (pharmacokinetic) properties. Success of computer aided drug designing depends on the accuracy of modeled structure, accuracy of tools used for predicting binding site, performance of docking algorithms, correctness in mapping the pharmacophore, accuracy of energy minimization and simulation algorithms, reliability of adme and toxicity prediction tools as well as on synthetic feasibility of designed inhibitor or drug. QSAR and ADMET models, previous efforts made in drug discovery, success/failure, clinical trial data, efficacy and side-effects. Drug designing is an art, but the application of computer will play a major role in the attempts to make it more rational and successful in the future. Extensive use of computational approaches with higher accuracy could reduce the overall cost and failure of drug designing.We will address a number of pertinent topics including:

  • The application of computational methods to the design of biologics
  • Data analysis and visualization techniques to support multi-objective optimization
  • The application of computational methods to drug discovery programs driven on data from phenotypic assays
  • The impact of open source software and open data on drug design
  • The impact of "big data" on drug discovery
  • Computational methods applied to the optimization of binding kinetics

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

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