1. QSAR Abhijeet Kadam TSEC BioTechnology 2. Overview of Drug Design QSAR Pharmacophore Database Receptor Mapping Docking Denova Score Bioavailability & tocicity checking Hits 3. 3 Approaches Ligand based Structure based Denova 4. Ligand Based Approach Ligand Unknown 3D str generation Combinotorial chemistry Ligand Known Pharmacophore Database search QSAR 5. Ligand Based Approach Tries to identify characteristics common to known ligands To use in screening for new or improved drugs If set of active ligand molecules is known for the marcomolecule target, but littile or NO info of structure of target, LBA is used 2 ways QSAR Pharmacophore 6. QSAR Developed by Hansch and co workers in sixties Started as a simple comparision between 2 or more molecules using numbers QSAR establishes relationship between Ability of a molecule to perform its desired function And Properties of the molecule 7. QSAR Involves stastistical analysis of a set of properties or DESCRIPTORS for a series of biologically active molecules Drugs can be from highly active to inactive QSAR helps us to quantify the relationship between structure and biological data This data is used optimize the groups that modulate the activeness of molecule 8. QSAR Example Dimensionality 1D, 2D, 3D Physio-chemical Steric, electrical, hydrophobic Chemical Stastical model is developed And used to predict the activity of additional compounds against the target 9. QSAR Example QSAR is used to predict which member of a series of proposeed compounds are likely to be active And be selected for testing New data is received Used to refine the model QSAR methods POMONA college CLOGP program 10. QSAR Example QSAR is used to predict which member of a series of proposeed compounds are likely to be active And be selected for testing New data is received Used to refine the model QSAR methods POMONA college CLOGP program