Chandra:SE 302

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SE 302: Computational Approaches to Drug Discovery


  • Introduction to the process of drug and vaccine discovery,
  • Principles of drug action,
  • Drug and target structures,
  • Brief introduction to systems biology, pharmacology and chemoinformatics,
  • Use of genomics and proteomics for understanding diseases at the molecular level,
  • Sequence-structure-function relationship in proteins,
  • Strategies for target identification and validation,
  • Protein structure prediction,
  • Molecular modeling protein-ligand interactions,
  • Structure-based ligand design,
  • Lead identification, design and lead optimization,
  • Challenges in drug and vaccine discovery,
  • Relevant algorithms and topics from current literature.


  • Mount DW, Bioinformatics - Sequence and Genome Analysis, Cold Spring Harbor Laboratory Press, 2001.
  • Mannhold R, Kubinyi H, Timmerman H (Editors), Bioinformatics - From Genomes to Drugs Vol.I & II, Wiley - VCH, 2002
  • Flower, D R (Editor), Drug Design - cutting edges approaches, Royal Society of Chemistry, 2002.