Protein Structure Modeling in Drug Design

DAMIÁN PALOMBA; CLAUDIO N. CAVASOTTO

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications

CRC Press, Taylor and Francis

Lugar: Boca Raton, FL; Año: 2015; p. 215 - 247

Three-dimensional (3-D) proteins structures have multiple uses in the computer-assisted drug design scenario, ranging from the characterization of their interactions, structure-activity data rationalization, and to identify hits, to name but a few. While the number of experimentally solved protein structures has dramatically increased during the last decade, the gap between the amount of sequences and the number of available protein structures is still growing. In this context, homology protein structure modeling emerges as an attractive computational tool since provides three-dimensional models of a given protein and permits to bridge this gap. In this chapter the theoretical framework of homology modeling is presented, individual steps of the entire process are discussed, and some recommendations are offered for achieving a suitable comparative model.