Computer Aided Drug Design

                                                        Syllabus

                 Computer Aided Drug Design

                                                                     (Course Code: BP807ET)

Module 01                                                                                        10 Hours

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.

Module 02                                                                                        10 Hours

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.

Module 03                                                                                        10 Hours

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.

Module 04                                                                                        08 Hours

·         Informatics & Methods in Drug Design.

·         Introduction to Bioinformatics, Chemo Informatics.

·         ADME Databases, Chemical, Biochemical and Pharmaceutical Databases.

Module 05                                                                                        07 Hours

Molecular Modeling

·         Introduction to Molecular Mechanics and Quantum Mechanics.

·         Energy Minimisation Methods.

·         Conformational Analysis, Global Conformational Minima Determination