Computer Aided Drug Designing

Paper Code: 
BIF 325 A
10.00
Unit I: 
Introduction to Drug discovery life cycle

Lead to Drug, Classical steps, Chemical Parameters in drug design, Drug Control Authorities (CDA/CDSCO, FDA), Clinical Trials, GCP guidelines, Schedule Y.

13.00
Unit II: 
Chemoinformatics I

Introduction, History, Current activities and Challenges Chemical Databases and libraries, Chemical File formats and LIMS Database, Representation of Structures: 2D & 3D, Structural drawing and visualization tools.

14.00
Unit III: 
Chemoinformatics II

Molecular Descriptors, Pharmacophore Identifications, Drug Potency and Efficacy. Pharmacodynamics, Pharmacokinetics and Toxicology of compounds, ADME/T Analysis, Quantitative Structure Activity Relationships (QSAR) and its applications

13.00
Unit IV: 
Molecular Docking

Molecular Surface & Accessible Surface Area, Rigid body & Flexible docking, Protein-protein and Protein-Ligand Docking, Scoring Methods, Conformational Searching and Scoring, Application of Molecular Docking, Molecular Docking tools (Dock & Autodock, Hex, Arguslab etc).

10.00
Unit V: 
Drug designing

Drug Target Identification, Virtual Screening of Compounds. CADD: Structure based and Analog based drug designing (Ligand, Receptor and Pharmacophore Based Approaches).

ESSENTIAL READINGS: 

1. J. Gasteiger, Thomas Engel. “Chemoinformatics: A Textbook”. John Wiley & Sons,2003. 2. Andrew Leach.Molecular Modeling: Principles and Applications”.Prentice Hall, 2001. 3. Andrew Leach, Valerie J. Gillet.An Introduction to Chemoinformatics”.Kluwer Academic Publisher, 2003.

REFERENCES: 

1 1. Gundertofte, K. & Jorgensen, F.S. Molecular modelling and prediction of bioactivity by. New York. Kluwer academic publishers, 2000. 2 2. Chemometrics and Chemoinformatics by Barry K. Lavine, ACS Symposium series 894. 3 3. J. Gasteiger. A Handbook of Chemoinformatics, Wiley-VCH, 2003

Academic Year: 
2018-2019
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