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Old April 15th, 2021, 09:21 AM
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Default Sathyabama Institute of Science and Technology B.Sc - Chemistry SBI1208 Cheminformatics Syllabus

Sathyabama Institute of Science and Technology B.Sc - Chemistry SBI1208 Cheminformatics Syllabus

SATHYABAMA INSTITUTE OF SCIENCE AND TECHNOLOGY DEPT. OF CHEMISTRY

SBI 1208 CHEMINFORMATICS
L T P Credits Total Marks
3 1 0 3
100

UNIT 1 INTRODUCTION TO MACROMOLECULE STRUCTURE DETERMINATION 12 Hrs.
Overview of computational chemistry, Proteins structure: Organization of protein structure, Methods in protein structure determination, factors determining
stability of proteins, Protein structure and conformational properties, assessment protein structure quality. Structural databases.

UNIT 2 MOLECULAR MODELING 12 Hrs.
Molecular Modelling in Drug Discovery: Drug discovery process, Role of cheminformaics in drug design, Methods of computer aided drug design, ligand
design methods, drug design approaches, Target identification and validation, lead optimization and validation, Structure and ligand based drug design,
modelling of target-small molecule interactions.

UNIT 3 QUANTUM MECHANICS AND MOLECULAR MECHANICS 12 Hrs.
Features of molecular mechanics, force fields; Bond structure and bending angles –electrostatic, van der Waals and non –bonded interactions, hydrogen
bonding; Derivatives of molecular mechanics energy function; Application of energy minimization

UNIT 4 MOLECULAR DYNAMICS SIMULATION 12 Hrs.
Molecular Dynamics using simple models; Molecular Dynamics with continuous potentials and at constant temperature and pressure; Time dependent
properties; Solvent effects in Molecular Dynamics; Conformational changes from Molecular Dynamics simulation and application.

UNIT 5 DRUGS 12 Hrs.
Introduction, History of Drug Development, drug development time lines, stages of drug discovery, strategic issues in drug discovery, emerging approaches
to drug design and discovery, drug metabolism physicochemical properties, Basic pharmacodynamics and pharmacokinetics.
Max.60 Hrs.

TEXT/REFERENCE BOOKS
1. Andrew Leach - Molecular Modelling: Principles and Applications, 2nd Edition. Pearson Education EMA, 2001.
2. Rick NG. Drugs: from Discovery to Approval, John Wiley & sons. 2004
3. Andrew R Leach, Valerie J Gillet, An Introduction to Chemoinformatics, Kluwer Academic publishers. 2003.
4. Chemoinformatics: A Textbook; Publisher:John Wiley & Sons Ltd;
Edition Year: 2005
5. Concepts in Pharmacogenomics; Publisher:American Society of Health System Pharmacists; Edition Year: 2010
6. Drug Design: Structure and ligand based approaches: Kenneth M.Merz, Dagmar Ringe, Charles H.Reynolds

END SEMESTER EXAM QUESTION PAPER PATTERN
Max. Marks : 100 Exam Duration : 3 Hrs.
PART A : 10 Questions of 2 Marks each-No choice 20 Marks
PART B : 2 Questions from each unit of internal choice, each carrying 16 Marks. 80 Marks
(Out of 100 Marks, maximum of 10% problems may be asked.)
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