Publisher Summary This chapter discusses the P450 structural information gleaned over the
last 20 years from crystallography and homology modeling, structure-based approaches …

Many 3D ligand-based and structure-based computational approaches have been used to
predict, and thus help explain, the metabolism catalyzed by the enzymes of the cytochrome …

Structure activity relationships (SAR), three-dimensional structure activity relationships (3D-
QSAR), and pharmacophores represent useful tools in understanding cytochrome P450 …

Cytochromes P450 are important heme-containing enzymes that catalyze the oxidation of a
vast array of endogenous and exogenous compounds, including drugs and carcinogens …

Models capable of predicting the possible involvement of cytochromes P450 in the
metabolism of drugs or drug candidates are important tools in drug discovery and …

In recent years, homology modeling has become an important tool to study cytochrome
P450 function, especially in conjunction with experimental approaches such as site-directed …

With the availability of an increasing number of high resolution 3D structures of human
cytochrome P450 enzymes, structure-based modeling tools are more readily used. In this …

A large number of computational methodologies have been used to predict, and thus help
explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily …

Cytochrome p450 (CYP) enzymes are predominantly involved in Phase 1 metabolism of
xenobiotics. As only 6 isoenzymes are responsible for∼ 90% of known oxidative drug …

A large number of computational methodologies have been used to predict, and thus help
explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily …