Medicinal Chemistry, 2nd Edition

Chapter 4

Computer-aided Drug Design

LEARNING OBJECTIVES

• List the advantages of computer usage in drug discovery

• Explain the different methods employed in CADD

• Explain the importance of knowledge of structures of drug molecules

• Describe the methods to design new drugs from the known structures

• Describe the method of quantifying structural properties and biological properties, and their relation

• Define molecular properties

• Determine the various properties of functional group

• Define how to determine the molecular connectivity and their relation to drug activity

• List the methods of QSAR

• Explain the concept of manual interpretation of structure and biological activity

• Define a Topliss tree

• Define pharmacophore

• List the steps involved ...