top of page

  1. Introduction to The Drug Discovery/Development

    1. Drug Discovery

    2. Drug Development

    3. Source of Drugs

    4. Structural effects on drug action

 

  1. Approaches to New Drug Discovery

    1. Drugs Derived from Natural Products

    2. Existing Drugs as a Source for New Drug Discovery

    3. Screening for New Drug Leads

    4. Modern “Rational Approach” to Drug Design

    5. Approaches to Lead Optimization

      1. Bioisosteric replacement

      2. Conformation restriction

        1. Increase selectivity

        2. Increase affinity

        3. Pharmacophore

        4. Molecular dissection

        5. Metabolic stabilization

      3. Homolgation of alkyl chain(s) or alteration of chain branching, design of aromatic ring position isomers, and alteration of ring size

      4. Alteration of stereochemistry, or design of geometric isomers or stereo isomers

      5. Design of fragments of the lead molecule that contain the pharmacophoric group

      6. Alteration of interatomic distances within the pharmacophoric group or in other parts of the molecule

  2. Enzymes as Targets of Drug Design

    1. Enzyme kinetics

    2. Enzyme inhibition and activation

    3. Approaches to the Rational Design of Enzyme Inhibitors

 

  1. Receptors as Targets of Drug Design

  1. Receptor Theory

  2. Receptor Complexes and Allosteric Modulators

  3. Second and Third Messenger Systems

  4. Molecular Biology of Receptors

  5. Receptor Models and Nomenclature

  6. Receptor Binding Assays

  7. Lead Compound Discovery of Receptor agonists and antagonists

 

  1. Prodrug Design and Applications

    1. Definition

    2. Applications

    3. Prodrug Design Considerations

    4. Prodrug Forms of Various Functional Groups

      1. Ester prodrugs of compounds containing –COOH or –OH

      2. Prodrugs of compounds containing amides, imides, and other acidic NH

      3. Prodrugs of Amines

      4. Prodrugs for compounds containing carbonyl groups

    5. Drug release and activation mechanisms

      1. Simple one-step activation

      2. Cascade release/activation systems

    6. Prodrugs and intellectual property rights – two court cases

 

  1. Combinatorial Chemistry

    1. Introduction: Concepts and Terms

    2. Solid-phase Strategies

    3. Solution Phase Strategies

 

  1. Computer-Aided Drug Design

    1. Docking and virtual screening

    2. Molecular Dynamics and binding free energy methods

    3. Introduction

    4. Drug Discovery - Issues

    5. Target and Lead Identification

    6. Drug And Data bases

    7. Drug Properties

    8. Drug - Properties/SMILES

    9. Drug Solubility

    10. Drug Solubility/permeability

    11. ADME

    12. Drug - ADME

    13. Drug - ADME

    14. Drug - BBB

    15. Pgp efflux/Drug Likeness

    16. Drug Likeness

    17. Molecular Modelling

    18. Molecular Mechanics / Force Field

    19. Molecular Mechanics / Force Field

    20. Molecular Mechanics / Force Field

    21. Molecular Mechanics / Force Field

    22. ODES and Numerical methods

    23. ODES and Numerical methods

    24. Conformational Search/MD

    25. Quantum Mechanics

    26. Quantum Mechanics

    27. Quantitative Struture Activity Relationship(QSAR)

    28. Quantitative Struture Activity Relationship(QSAR)

    29. Quantitative Struture Activity Relationship(QSAR)

    30. Quantitative Struture Activity Relationship(QSAR)

    31. Quantitative Struture Activity Relationship(QSAR)

    32. Quantitative Struture Activity Relationship(QSAR)

    33. 3D QSAR

    34. Pharmacophore modelling

    35. Target based drug design

    36. Target based drug design

    37. Target based drug design

    38. Target based drug design

    39. Docking

    40. Docking .

    41. Pharmacokinetics/pharmacodynamics

    42. Pharmacokinetics/pharmacodynamics.

​

​

1. a. Computers in Pharmaceutical Research and Development: A General Overview: History of Computers in Pharmaceutical Research and Development. Statistical modeling in Pharmaceutical research and development: Descriptive versus Mechanistic Modeling, Statistical Parameters, Estimation, Confidence Regions, Nonlinearity at the Optimum, Sensitivity Analysis, Optimal Design, Population Modeling b. Quality-by-Design In Pharmaceutical Development: Introduction, ICH Q8 guideline, Regulatory and industry views on QbD, Scientifically based QbD - examples of application. 2 Computational Modeling Of Drug Disposition: Introduction ,Modeling Techniques: Drug Absorption, Solubility, Intestinal Permeation, Drug Distribution ,Drug Excretion, Active Transport; P-gp, BCRP, Nucleoside Transporters, hPEPT1, ASBT, OCT, OATP, BBB-Choline Transporter. 12 Hrs 12 Hrs 50 3 Computer-aided formulation development:: Concept of optimization, Optimization parameters, Factorial design, Optimization technology & Screening design. Computers in Pharmaceutical Formulation: Development of pharmaceutical emulsions, microemulsion drug carriers Legal Protection of Innovative Uses of Computers in R&D, The Ethics of Computing in Pharmaceutical Research, Computers in Market analysis 4 a. Computer-aided biopharmaceutical characterization: Gastrointestinal absorption simulation. Introduction, Theoretical background, Model construction, Parameter sensitivity analysis, Virtual trial, Fed vs. fasted state, In vitro dissolution and in vitroin vivo correlation, Biowaiver considerations b. Computer Simulations in Pharmacokinetics and Pharmacodynamics: Introduction, Computer Simulation: Whole Organism, Isolated Tissues, Organs, Cell, Proteins and Genes. c. Computers in Clinical Development: Clinical Data Collection and Management, Regulation of Computer Systems 5 Artificial Intelligence (AI), Robotics and Computational fluid dynamics: General overview, Pharmaceutical Automation, Pharmaceutical applications, Advantages and Disadvantages. Current Challenges and Future Directions.

​

Certainly! Here's an example table of contents for a book on Drug Designing:

Table of Contents

Preface

  • About This Book

  • Acknowledgments

  • How to Use This Book

Chapter 1: Introduction to Drug Designing

  • 1.1 Overview of Drug Design

  • 1.2 Historical Perspective

  • 1.3 Importance and Significance

  • 1.4 Scope and Objectives of the Book

Chapter 2: Drug Targets and Biomolecular Interactions

  • 2.1 Identifying Drug Targets

  • 2.2 Molecular Interactions in Drug Design

  • 2.3 Protein-Ligand Binding

  • 2.4 Enzyme Inhibition and Receptor Targeting

Chapter 3: Drug Discovery and Development Process

  • 3.1 Drug Discovery Pipeline

  • 3.2 Target Identification and Validation

  • 3.3 High-Throughput Screening (HTS)

  • 3.4 Preclinical and Clinical Phases

Chapter 4: Computational Methods in Drug Designing

  • 4.1 Molecular Modeling and Simulation

  • 4.2 Quantitative Structure-Activity Relationship (QSAR)

  • 4.3 Virtual Screening and Docking

  • 4.4 Molecular Dynamics and Free Energy Calculations

Chapter 5: Structure-Based Drug Design

  • 5.1 Protein Structure Determination

  • 5.2 Homology Modeling and Structural Prediction

  • 5.3 Structure-Based Virtual Screening

  • 5.4 Rational Drug Design Approaches

Chapter 6: Ligand-Based Drug Design

  • 6.1 Ligand-Based Approaches

  • 6.2 Pharmacophore Modeling

  • 6.3 Quantitative Structure-Activity Relationship (QSAR)

  • 6.4 Chemoinformatics and Molecular Descriptors

Chapter 7: Fragment-Based Drug Design

  • 7.1 Principles of Fragment-Based Drug Design

  • 7.2 Fragment Screening

  • 7.3 Lead Optimization and Expansion

  • 7.4 Case Studies in Fragment-Based Design

Chapter 8: Drug Designing for Specific Therapeutic Areas

  • 8.1 Anti-Cancer Drug Design

  • 8.2 Anti-Infective Drug Design

  • 8.3 Cardiovascular Drug Design

  • 8.4 Neurological Drug Design

Chapter 9: ADME and Pharmacokinetics in Drug Design

  • 9.1 Absorption, Distribution, Metabolism, and Excretion (ADME)

  • 9.2 Pharmacokinetic Optimization

  • 9.3 Toxicity Prediction and Assessment

  • 9.4 Pharmacokinetics in Drug Development

Chapter 10: Regulatory and Ethical Considerations

  • 10.1 Regulatory Agencies and Approval Process

  • 10.2 Intellectual Property and Patents

  • 10.3 Ethical Issues in Drug Designing

  • 10.4 Responsible Drug Design Practices

Chapter 11: Challenges and Future Directions

  • 11.1 Current Challenges in Drug Design

  • 11.2 Emerging Technologies and Innovations

  • 11.3 Personalized Medicine and Drug Design

  • 11.4 The Future of Drug Designing

Appendix A: Glossary

  • Key Terms and Definitions

Appendix B: Drug Designing Resources

  • Recommended Books, Journals, and Organizations

Index

This table of contents provides a structured outline for a comprehensive book on Drug Designing. You can customize it further to match the specific focus and goals of your book.

​

Certainly! Here's an example table of contents for a book on Computer-Aided Drug Designing:

Table of Contents

Preface

  • About This Book

  • Acknowledgments

  • How to Use This Book

Chapter 1: Introduction to Computer-Aided Drug Design (CADD)

  • 1.1 Overview of CADD

  • 1.2 Historical Development

  • 1.3 Role of CADD in Drug Discovery

  • 1.4 Scope and Objectives of the Book

Chapter 2: Fundamentals of Drug Discovery

  • 2.1 Drug Discovery Process

  • 2.2 Targets and Biomolecular Interactions

  • 2.3 Types of Drug Candidates

  • 2.4 CADD in Drug Discovery Workflow

Chapter 3: Molecular Biology and Bioinformatics for CADD

  • 3.1 Molecular Biology Basics

  • 3.2 Genomics and Proteomics

  • 3.3 Structural Biology and Databases

  • 3.4 Bioinformatics Tools for CADD

Chapter 4: Computational Chemistry in CADD

  • 4.1 Molecular Modeling and Simulation

  • 4.2 Molecular Mechanics and Quantum Mechanics

  • 4.3 Molecular Docking

  • 4.4 Molecular Dynamics Simulations

Chapter 5: Structure-Based Drug Design (SBDD)

  • 5.1 Protein Structure Determination

  • 5.2 Homology Modeling and Structure Prediction

  • 5.3 Virtual Screening and Structure-Based Design

  • 5.4 Case Studies in SBDD

Chapter 6: Ligand-Based Drug Design (LBDD)

  • 6.1 Ligand-Based Approaches

  • 6.2 Pharmacophore Modeling

  • 6.3 Quantitative Structure-Activity Relationship (QSAR)

  • 6.4 Chemoinformatics and Molecular Descriptors

Chapter 7: Pharmacokinetics and ADMET Prediction

  • 7.1 Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET)

  • 7.2 ADME Properties in Drug Design

  • 7.3 Predicting Pharmacokinetics

  • 7.4 Toxicity Prediction

Chapter 8: High-Throughput Screening (HTS) and Virtual Screening

  • 8.1 High-Throughput Screening Techniques

  • 8.2 Virtual Screening Approaches

  • 8.3 Hit Identification and Optimization

  • 8.4 Combining HTS and CADD

Chapter 9: Case Studies and Applications

  • 9.1 Anti-Cancer Drug Design

  • 9.2 Anti-Infective Drug Design

  • 9.3 Neurological Drug Design

  • 9.4 Personalized Medicine and CADD

Chapter 10: Challenges and Future Directions

  • 10.1 Current Challenges in CADD

  • 10.2 Emerging Technologies and Innovations

  • 10.3 Artificial Intelligence and Machine Learning in CADD

  • 10.4 The Future of Computer-Aided Drug Designing

Appendix A: Glossary

  • Key Terms and Definitions

Appendix B: CADD Resources

  • Recommended Books, Journals, and Organizations

Index

This table of contents provides a structured outline for a comprehensive book on Computer-Aided Drug Designing. You can customize it further to match the specific focus and goals of your book.

Subscribe for Updates

bottom of page