November 28, 2023

807ET Computer-aided drug design Theory

Computer-aided drug design Theory, Notes, MCQ, Books, PDF


Introduction to Drug Discovery and Development
Stages of drug discovery and development
Lead discovery and Analog Based Drug Design
Rational approaches to lead discovery based on traditional medicine,
Random screening, Non-random screening, serendipitous drug discovery,
lead discovery based on drug metabolism, lead discovery based on clinical observation.
Analog Based Drug Design: Bioisosterism, Classification, Bioisosteric replacement. Any three case studies


Quantitative Structure-Activity Relationship (QSAR)
SAR versus QSAR, History and development of QSAR,
Types of physicochemical parameters, experimental and theoretical approaches for the determination of physicochemical parameters such as Partition coefficient, Hammet’s substituent constant and Tafts steric constant.
Hansch analysis, Free Wilson analysis,
3D-QSAR approaches like COMFA and COMSIA.


Molecular Modeling and virtual screening techniques
Virtual Screening techniques: Drug likeness screening, Concept of pharmacophore mapping and pharmacophore-based Screening,
Molecular docking: Rigid docking, flexible docking, manual docking,
Docking based screening.
De novo drug design.


Informatics & Methods in drug design
Introduction to Bioinformatics, chemoinformatics. ADME databases,
chemical, biochemical and pharmaceutical databases.


Molecular Modeling: Introduction to molecular mechanics and quantum
mechanics.Energy Minimization methods and Conformational Analysis,
global conformational minima determination.

  1. Robert GCK, ed., “Drug Action at the Molecular Level” University Prak Press Baltimore.
  2. Martin YC. “Quantitative Drug Design” Dekker, New York.
  3. Delgado JN, Remers WA eds “Wilson & Gisvolds’s Text Book of Organic Medicinal & Pharmaceutical Chemistry” Lippincott, New York.
  4. Foye WO “Principles of Medicinal chemistry ‘Lea & Febiger.
  5. Koro lkovas A, Burckhalter JH. “Essentials of Medicinal Chemistry” Wiley Interscience.
  6. Wolf ME, ed “The Basis of Medicinal Chemistry, Burger’s Medicinal Chemistry” JohnWiley& Sons, New York.
  7. Patrick Graham, L., An Introduction to Medicinal Chemistry, Oxford University Press.
  8. Smith HJ, Williams H, eds, “Introduction to the principles of Drug Design” Wright Boston.
  9. Silverman R.B. “The organic Chemistry of Drug Design and Drug Action” Academic Press New York.

Final Year B Pharm Notes, Syllabus, Books, PDF Subjectwise/Topicwise

Final Year B Pharm Sem VIIBP701T Instrumental Methods of Analysis Theory
BP702T Industrial Pharmacy TheoryBP703T Pharmacy Practice Theory
BP704T Novel Drug Delivery System TheoryBP705 P Instrumental Methods of Analysis Practical
Final Year B Pharm Sem VIIBP801T Biostatistics and Research Methodology Theory
BP802T Social and Preventive Pharmacy TheoryBP803ET Pharmaceutical Marketing Theory
BP804ET Pharmaceutical Regulatory Science TheoryBP805ET Pharmacovigilance Theory
BP806ET Quality Control and Standardization of Herbals TheoryBP807ET Computer-Aided Drug Design Theory
BP808ET Cell and Molecular Biology TheoryBP809ET Cosmetic Science Theory
BP810ET Experimental Pharmacology TheoryBP811ET Advanced Instrumentation Techniques Theory
BP812ET Dietary supplements and NutraceuticalsPharmaceutical Product Development

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