Design and Development of Drugs

Introduction to drug design

Drug development process

Role of the computational methods

Ligand-based approaches

-        Molecular representation

-        Property and descriptor calculation

-        Similarity and diversity

-        QSAR

-        Pharmacophore model

Structure-based approaches

-        3D structure of macromolecules: the PDB

-        Docking and scoring

-        Molecular Dynamics

Virtual screening

-        Approaches

-        Criteria for the compound selection (drug-likeness, ligand efficiency)