Tailored similarity

Basak SC, Gute BD, Mills D, Hawkins DM. Quantitative molecular similarity methods in the property/toxicity estimation of chemicals a comparison of arbitrary versus tailored similarity spaces. J Mol Struct (Theochem) 2003 622 127-45. 

Gute, B.D., Basak, S.C., Mills, D. and Hawkins, D.M. (2002) Tailored similarity spaces for the prediction of physico-chemical properties. Internet Electron.]. Mol. Des., 1, 374-387. 

In this chapter, we will discuss the utihty of HiQSAR studies using these five classes of descriptors. We will also show the utility of molecular similarity and our recently developed tailored similarity approach in the clustering of chemical libraries and selection of analogs. 

As can be easily observed from the table, tailoring the selected set of indices significantly improved the estimative power of the model, resulting in roughly a 10% increase to the correlation coefficient. These results, as with all of the results we have seen from tailored similarity spaces, are promising and we beheve that tailored spaces will be very useful both in drug discovery and toxicological research. 

In drug design, one uses the molecular similarity concept to select analogs of interesting leads. Such selections are usually made based on user-defined methods. Therefore, such methods are always biased. We have come up with the idea of tailored similarity , where the property of interest is used to create a structure space that is relevant to that specific property. The results indicate that such tailored methods outperform arbitrary, user-defined QMSA techniques. 

Electron donor molecules are oxidized in solution easily. Eor example, for TTE is 0.33V vs SCE in acetonitrile. Similarly, electron acceptors such as TCNQ are reduced easily. TCNQ exhibits a reduction wave at — 0.06V vs SCE in acetonitrile. The redox potentials can be adjusted by derivatizing the donor and acceptor molecules, and this tuning of HOMO and LUMO levels can be used to tailor charge-transfer and conductivity properties of the material. Knowledge of HOMO and LUMO levels can also be used to choose materials for efficient charge injection from metallic electrodes. 

Preformed casings are very similar to fire boards but are tailored to the particular needs of the member being protected and, as such, permit fast application. They are, however, expensive. 

Molecular orientation results in increased stiffness, strength, and toughness (Table 8-12) as well as resistance to liquid and gas permeation, crazing, microcracks, and others in the direction or plane of the orientation. The orientation of fibers in reinforced plastics causes similar positive influences. Orientation in effect provides a means of tailoring and improving the properties of plastics. 

It was also shown that the commercially available Wang resin is well suited for the reaction, but a tailor-made resin (based on syringealdehyde and Mer-rifield resin) offers milder cleavage conditions. By comparing conventional heating versus MAOS it was found that similar yields for the cycloaddition step were obtained, but the cleavage from the resin can be performed under much milder conditions when microwave irradiation is used, and in some cases the procedure only works using the microwave technique (Table 1). 

The stmcture and composition of DLC may vary considerably and, as a result, so do some of its properties. This is not necessarily a disadvantage since it is often possible to control and tailor these properties to fit specific applications (for instance, the index of refraction). Its properties are generally similar to those of diamond, such as high hardness and chemical inertness, but different in some key areas. As opposed to diamond, DLC has a variable index of refraction and variable electrical conductivity, both a function of hydrogen content. 

For L=NH3 (1) and L=Pr2NH (3), the isotherms are of type II as expected for non-porous materials [27]. Sample 2 shows a significant uptake at 0.6

narrow particle-size distribution which results in a more regular packing with interparticle pores of size similar to that of the particles [27]. The latter shows that the ligand-assisted synthesis does not only allow one to affect the total surface area and particle size, but also the size distribution which is an important tool for tailoring the particle properties. 

Motivation 5 You are using EXCEL or similar non-tailored software for quantification purposes. save time and energy using an appropriate software. 

---