5. Structural bioinformatics and drug discovery
5. Structural bioinformatics and drug discovery
- Arthur M. LeskArthur M. LeskThe Pennsylvania State University
Abstract
This chapter focuses on structural bioinformatics and drug discovery. Understanding protein structures in detail is essential for determining their functions and mechanisms of action, and for clinical and pharmacological applications. The chapter begins by looking at the concept of protein folding: the process by which the one-dimensional amino acid sequence encoded by a gene takes up a definite and biologically active three-dimensional conformation. It then considers the hydrophobic effect and its implications for the structures and energetics of folded proteins. The chapter also outlines the classification of protein folding patterns, as presented by the Structural Classification of Proteins (SCOP) database and website. Finally, the chapter presents some basic approaches to the prediction of protein structure from amino acid sequence, and the Critical Assessment of Structure Prediction (CASP) programs.
