HBM 631E - Comp.Ass.Drug Des.:Funda.&App.

Course Objectives

1. To teach homology modelling of proteins
2. To describe the representation of structural and chemical data
3. To teach computer assisted synthesis of pharmacophores and the design of new drugs
4. To introduce the use of 2-dimensional reduction method for specifying chemical structures
5. To introduce the concepts behind 3D QSAR

Course Description

Drug Design, Conformational analysis, Molecular Surfaces ,Statistical Basis of Regression and Partial
Least-Squares Analysis, Databases, Lipophilicity and Partition Coefficient (Log P), 2D-Quantitative Structure-Activity Relationships, 3D-QSAR: Comparative Molecular Field Analysis (CoMFA), 3D-QSAR: Comparative Molecular Similarity Analysis (CoMSIA), Virtual Screening, Homology Model Building
Pharmacophore Modelling, Shape Based Methods, Docking Methods: Search Algorithms, Scoring, Validation of Results, Protein-Ligand Docking