In silico drug design an intro


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different strategies and an introduction of in silico drug design

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In silico drug design an intro

  1. 1. S.Prasanth Kumar, Bioinformatician Pharmacogenomics & Drug Design in silico Drug Design - An Introduction S.Prasanth Kumar, Bioinformatician S.Prasanth Kumar Dept. of Bioinformatics Applied Botany Centre (ABC) Gujarat University, Ahmedabad, INDIA Sivakumar FOLLOW ME ON ACCESS MY RESOURCES IN SLIDESHARE prasanthperceptron CONTACT ME [email_address]
  2. 2. From Scratch Drug discovery is mostly portrayed as a linear, consecutive process that starts with target and lead discovery , followed by lead optimization and pre-clinical in vitro and in vivo studies to determine if such compounds satisfy a number of pre-set criteria for initiating clinical development
  3. 3. Cost & Time
  4. 4. Traditional Approach Poor pharmacokinetics ( 39% ), lack of efficacy ( 30% ), animal toxicity ( 11% ), adverse effects in humans ( 10% ) and various commercial and miscellaneous factors. Synthesizing compounds in a time-consuming multi-step processes in vivo biological screens Promising candidates Pharmacokinetic properties, metabolism and potential toxicity Investigation (Screening) Failures 90 %
  5. 5. in-silico Drug Design
  6. 6. in-silico Drug Design in silico methods can help in identifying drug targets via bioinformatics tools Major roles of computation in drug discovery are Virtual screening & de novo design in silico ADME/T prediction and Advanced methods for determining protein-ligand binding