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- W95630632 abstract "Homology or comparative protein structure modeling constructs a three-dimensional model of a given protein sequence based on its similarity to one or more known structures. This chapter describes the comparative modeling technique and the accuracy of the models. It also discusses the significant role that comparative prediction plays in drug discovery. The focus is on virtual ligand screening against comparative models. Comparative modeling is carried out in four sequential steps: finding known structures (templates) related to the sequence to be modeled (target), aligning the target sequence with the templates, building the model, and assessing the model. The chapter reviews the methods needed for each of the four steps of comparative modeling. It briefly describes fold assignment, sequence-structure alignment, and model assessment the emphasis is on the modeling of loops and sidechains, because of their importance in ligand docking and rational drug discovery. The chapter describes MODBASE, which is a comprehensive database of comparative models. The role of comparative modeling in drug discovery is also described, focusing on ligand docking against comparative models. Comparison has been drawn between successes of docking against models and x-ray structures." @default.
- W95630632 created "2016-06-24" @default.
- W95630632 creator A5001224002 @default.
- W95630632 creator A5028845140 @default.
- W95630632 date "2004-01-01" @default.
- W95630632 modified "2023-10-18" @default.
- W95630632 title "Comparative Protein Structure Modeling and its Applications to Drug Discovery" @default.
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