Syllabus | COMPUTER AIDED DRUG DESIGN THEORY | B. Pharmacy

Course:  B Pharmacy          Year / Semester: 4th  / 8th

Name of the Subject           COMPUTER AIDED DRUG DESIGN   THEORY

Subject Code: BP807 ET

S No.

Topic

Domain

Hours
1 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

Nice to know

Must know

Must know

10
2 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.

Must know

10
3 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.

                         Desirable to know

Must know

Must know

8
4 Informatics & Methods in drug design
Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.

 

Must know

8
5 Molecular Modeling: Introduction to molecular mechanics and quantum mechanics.Energy Minimization methods and Conformational Analysis, global conformational minima determination.

Must know

7