PI-510: Introduction to Pharmacoinformatics |
(1 credit) |
1. | Introduction of bioinformatics: Different sub domains of bioinformatics, Applications; Amino acid and nucleic acid structure; Properties. |
2. | Protein folding: Concept, Theoretical and experimental techniques to identify the molecular structure; Principles of protein structure; Structural bioinformatics in drug discovery, Metric system. |
3. | Structural genomics: Approaches, Structural genomics effort, Protein structural initiative, structural genomics consortium, Impact of structural genomics. |
4. | Introduction to chemoinformatics: Chemoinformatics and drug discovery, Simulation methods and their importance, Representation of molecules, Visualization and generation of 2D and 3D molecular structures; Molecular modeling, Data analysis, Chemical information. |
5. | Databases and its importance: 2D and 3D databases, Structural and chemical databases, Implications. |
6. | Energy of molecules: Bioactive conformation of the molecules, Crystallography, energy minimized and bioactive conformation, Conformational search approaches, Force field, Potential energy surface, Different conformations, examples. |
7. | Ligand based drug design: Overview, Similarity methods, Superimposition methods, Pharmacophore, QSAR methods. |
8. | Structure based methods: Overview, Introduction to molecular docking methods, scoring function, synergy between ligand and structure-based methods. |
9. | ADME/T predictive methods: Overview of methods, in silico approaches to ADME/T models, pharmaceutical issues; software tools in ADME/T prediction, limitations of in silico approaches. |
10. | Applications: Application of bioinformatics, chemoinformatics, ADME/T in drug discovery and development. |
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