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COMPUTER-AIDED DRUG DESIGN

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Learning Outcomes

  • will be able to describe and compare computerized methods in pharmaceutical and medicinal chemistry
  • Evaluates the place and importance of Computer Methods in Pharmaceutical and Medicinal Chemistry in drug design.
  • will be able to interpret the structure of the receptor by acting on the structure of the affecting molecules.
  • comments target-based (Ligand-based) design
  • justifies traditional (2D) quantitative structure activity relationships.
  • will be able to develop Pharmacofor Analysis
  • design 3D Quantitative StructureActivity Relationships.
  • customize CoMFA and CoMSIA Methods.
  • propose the 4-, 5- and 6-Dimensional Quantitative Structure Activity Relationships
  • propose the 4-, 5- and 6-Dimensional Quantitative Structure Activity Relationships
  • will be able to design molecules that can be effective by actiing on the known receptor structure.
  • Evaluate the Receptor Based Design
  • Apply molecular modeling
  • Uses docking and imaging
  • Associate molecular mechanics and molecular dynamics methods
  • justify the virtual screening of drug candidate molecules.
  • Analyze the QSAR and docking methods using the relationships between structure and activity
  • will be able to develop the pharmacological modeling (the development of a molecular model of the drug with the desired pharmacological properties such as hydrophobicity and hydrogen bonding capacity, and the search for the most suitable drug molecule in nature).
  • Uses and adapts the data banks containing detailed information of candidate drug molecules
  • carry out the high throughput screening (HTS)
  • develops de novo (synthetic) drug design
  • proposes the computer aided drug design (CADD) of enzyme inhibitors as drug targets
  • Description
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