Computer Aided Drug Design B.Pharm 8th Semester Books

Computer Aided Drug Design B.Pharm- 8 semester

Author’s Name	Dr. R. Xavier Arulappa Dr. V. Ganesan
Editions	Standard Edition
Publishers	Thakur Publication Pvt. Ltd.

COMPUTER AIDED DRUG DESIGN (HB 2020) Hardcover

Author’s Name	SIDDIQUI A.A
Editions	Latest Edition
Publishers	CBS REF

COMPUTER AIDED DRUG DESIGN (SEM VIII) B.PHARM Textbook

Author’s Name	RAJESH SINGH SAHIL MEHTA
Editions	Latest Edition
Publishers	S VIKAS AND COMPANY (PV)

COMPUTER AIDED DRUG DESIGN (Final Year BPharm Semester 8)

Author’s Name	Dr. Arun Kumar Gupta, Dr. Love Kumar Soni, Dr. Revathi A. Gupta
Editions	Latest Edition
Publishers	Nirali Prakashan

Computer Aided Drug Design Topic-wise Summary

Introduction to Drug Discovery and Development

• Stages of drug discovery and development

Lead Discovery and Analog-Based Drug Design

1. 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
     
2. Analog-Based Drug Design
   
   • Bioisosterism
     
   • Classification
     
   • Bioisosteric replacement
     
   • Any three case studies

Quantitative Structure-Activity Relationship (QSAR)

1. SAR versus QSAR
   
2. History and development of QSAR
   
3. Types of physicochemical parameters
   
4. Experimental and theoretical approaches for determination of physicochemical parameters:
   
   • Partition coefficient
     
   • Hammet’s substituent constant
     
   • Taft’s steric constant
     
5. Analytical Methods in QSAR
   
   • Hansch analysis
     
   • Free Wilson analysis
     
   • 3D-QSAR approaches (COMFA and COMSIA)

Molecular Modeling and Virtual Screening Techniques

1. Virtual Screening Techniques
   
   • Drug-likeness screening
     
   • Concept of pharmacophore mapping
     
   • Pharmacophore-based screening
     
2. Molecular Docking
   
   • Rigid docking
     
   • Flexible docking
     
   • Manual docking
     
   • Docking-based screening
     
3. De Novo Drug Design

Informatics & Methods in Drug Design

1. Introduction to Bioinformatics
   
2. Introduction to Chemoinformatics
   
3. ADME databases
   
4. Chemical, biochemical, and pharmaceutical databases

Molecular Modeling

1. Introduction to molecular mechanics and quantum mechanics
   
2. Energy minimization methods
   
3. Conformational analysis
   
4. Determination of global conformational minima