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Course Detail

Course Name Computer aided drug designing
Course Code 24ASD634
Program M.Sc. in Applied Statistics and Data Analytics
Credits 3
Campus Coimbatore , Kochi

Syllabus

Introduction to Molecular Modeling: Molecular Modeling and Pharmacoinformatics in Drug Design, Phases of Drug Discovery, Target identification and validation

Protein Structure Prediction and Analysis: Protein Structure prediction methods: Secondary Structure Prediction, Tools for Structure prediction; Protein structural visualization; Structure validation tools; Ramachandran Plot.

QSAR : Quantitative Structure and Activity Relationship – Historical Development of QSAR, Tools and Techniques of QSAR, Molecular Structure Descriptors.

Multivariate Statistical methods in QSAR -Principal Component Analysis (PCA) and Hierarchical Cluster Analysis(HCR). Regression analysis tools – Pincipal Component Regression (PCR), Partial Least Squares (PLS) – Case studies.

High Throughput / Virtual screening- Introduction, Basic Steps, Important Drug Databases, Designing Lipinski’s Rule of Five, ADMET screening

Docking Studies- Target Selection, Active site analysis, Ligand preparation and conformational analysis, Rigid and flexible docking.

Molecular visualization tools: RasMol and Swiss-Pdb Viewer

Molecular docking tools: AutoDock and ArgusLab.

Objectives and Outcomes

Course Outcomes:

CO1: To understand the basics of molecular modelling.

CO2: To understand the quantitative structure and activity relationship.

CO3: Understand and apply PCA in molecular design.

CO4: To understand important drug databases, designing Lipinski’s rule of five.

CO-PO Mapping:

PO1

PO2

PO3

PO4

PO5

PO6

PO7

PO8

PO9

PO10

PO11

PO12

CO1

2

2

2

2

2

2

–

–

–

–

1

1

CO2

3

3

2

2

2

2

–

–

–

–

1

1

CO3

2

2

3

2

2

2

–

–

–

–

1

1

CO4

3

3

3

2

2

2

–

–

–

–

1

1

Text Books / References

Text Books/ References Books:

  1. Leach Andrew R., Valerie J. Gillet, An introduction to Chemoinformatics. Publisher: Kluwer academic , 2003. ISBN: 1402013477.
  2. Gasteiger Johann, Handbook of Chemoinformatics: From Data to Knowledge (4 Volumes), 2003. Publisher: Wiley-VCH. ISBN:3527306803.
  3. Opera Tudor I,Ed. , Chemoinformatics in drug discovery, Wiley-VCH Verlag,2005.
  4. Bunin Barry A. Siesel Brian,Morales Guillermo,Bajorath Jürgen. Chemoinformatics: Theory, Practice, & Products Publisher:New York, Springer. 2006. ISBN: 1402050003.
  5. Gasteiger Johann, Engel Thomas. Chemoinformatics: A Textbook. Publisher: WileyVCH; 1st edition. 2003. ISBN: 3527306811.
  6. Kenneth M Merz, Jr, Dagmar Ringe, Charles H. Reynolds , Drug design: Structure and ligand based approaches (2010) publisher : Cmabridge University press

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