Polypeptide and Protein Modeling for Drug Design

Abstract

Computational modeling, structure-aided drug design, computational structural biology DefinitionModeling of polypeptides and proteins, often referred to as biomolecular or molecular modeling, encompasses the use of theoretical models and computational methods to model the structure and dynamics of molecules of biological interest such as peptides, proteins and small organic molecules (ligands).The aims of protein and peptide modeling for drug design include: (i) modeling the threedimensional structure of proteins of current or potential drug targets; (ii) identifying and characterizing the structural dynamics associated with the function of a particular protein or peptide; and (iii) predicting the structure and molecular interactions of protein-ligand complexes. This knowledge underpins structure-based and rational drug design. It can aid in the design and optimization of drug molecules by shedding light on their mode of action, specificity and selectivity.