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.