Insilco Drug Discovery

In silico methods can help in classifying drug targets via bioinformatics tools.They can also be used to analyse the target structures for probable binding/ active sites, generate candidate molecules, check for their drug likeness, berth these molecules with the target, rank them according to their binding affinities, further optimize the molecules to improve binding appearances. The use of computers and computational methods permeates all aspects of drug discovery today and forms the core of structure-based drug design. High-performance computing, data management software and internet are facilitating the access of huge amount of data generated and transforming the massive complex biological data into effective knowledge in modern day drug discovery process.

The use of complementary experimental and informatics techniques increases the chance of success in many phases of the discovery process, from the identification of novel targets and elucidation of their functions to the discovery and development of lead compounds with desired properties. Computational tools offer the improvement of delivering new drug candidates more quickly and at a lower cost. Major roles of computation in drug discovery are; (1) Effective screening & de novo design, (2) in silico ADME/T prediction and (3) Advanced techniques for determining protein-ligand binding.

  • Structural biology
  • Collaborative Drug Discovery and secure information sharing
  • ADME
  • Virtual screening methods
  • Intellectual property issues arising from in silico Discovery
  • Systems biology considerations and target validation
  • Computational approaches for fragment based Drug Discovery
  • Automatic scaffold Design and scaffold hopping
  • QM/MM, molecular dynamics and free energy methods

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