Component accessibility

Finally, the different atoms in each substrate are assigned a similarity score. Because of the computational mechanism, the score is proportional to the exposure of such substrate atoms toward the reactive heme or UDPGA (in CYP or in UGT, respectively) and represents the accessibility component. 

The accessibility component, called , represents the recognition between the specific protein and the ligand when the ligand is positioned in the protein and exposes the atom i to the enzyme anchor point. It depends on the 3D structure, conformation and chirality of the ligand and the 3D structure and side chain flexibility of the enzyme. Thus, the fc) score is proportional to the exposure of the ligand atom i to the anchor point of a specific enzyme. 

The predicted metabolites are also the starting point for the phase II metabolic prediction, to find where glucuronidation could occur. All the probable metabolites obtained from CYP metabolism reactions are submitted to a possible phase II reaction catalyzed by UGTs, using the UGT structure(s) as a template. The accessibility component is computed in the UGTcavity to prioritize glucuronic acid transfer. The final metabolite structures are then reported in graphical output or saved to a file. 

Glycol cleavage. The initial periodate oxidation of cellulose, like other chemical reactions, was largely limited to the readily accessible component and has also been used to indicate the accessibility of cellulose substrates [151] (Table 1). Rowland and Cousins [232], based on the influence of periodate oxidation in the crystallinity of cotton, observed about 40% of the component being noncrystalline. Since the m-diol unit is generally more reactive than the /ran.9-diol, the cleavage of the mannose residues would proceed faster than that of the glucose or xylose residues. 

Due to the computation mechanism, the score is proportional to the exposure of such substrate atoms to the reactive heme and represents the accessibility component. 

Figure 12.6. The different components affecting Eq. (1) are reported for three atoms of car-teolol, a substrate of CYP2D6. (a) Reactivity component, (b) accessibility component and (c) the probability of being the site of metabolism for the first three ranked atoms of the...

It is important to distinguish between Pb releases to the land compartment, per se, and those to surface soils as a readily accessible component of the land compartment. The latter are principally impacted by atmospheric lead fallout to the topmost portions of soils across large soil expanses, while the former include huge tonnages of tailing and smelter waste (slag) piles confined to specific areas. Nriagu and Pacyna (1988) appropriately differentiated the two fractions in their analyses. 

In most cases, the Oseltamivir phosphate syntheses are based on (-)shikimic acid (fermentative production from glucose using a strain of e.coli). A novel synthesis route "" has been published recently that obviates this raw material and uses TMS A on the easily accessible component 1,4-cyclohexadiene. 

The characteristics of connecting constructions that form the concept lead to a four-step order matrix for seam joints. Explanations of the characteristics and the access component are given for permanent seam junctions to convey an impression of the variety of the joining technologies in sewing. 

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