Search Methodology

Product engineers need to be familiar with the search methodologies outlined in the following sections. 

Tobiason, F.L. et al., Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology. Tetrahedron Lett, 38, 985, 1997. 

As combinatorial chemistry has been fully integrated into the modern drug discovery process, more computational search methodologies against large virtual combinatorial compound spaces have been steadily developed in recent years (11-16). A detailed summary and comparison of those published methods are reported in the Section 5 and in Table 13.6. A good review on this subject could also be found in the publication by Boehm and coworkers (16). 

Figure 2.151. MacroModel s features include support for a variety of commonly used conformational search methodologies. Using the MacroModel interface integrated within Maestro, the user can automaticly select torsions, rotations, and translations to be explored in a calculation...

Schubert CR, Stultz CM (2009) The multi-copy simultaneous search methodology a fundamental tool for structure-based drag design. J Comput Aided Mol Des 23 475 -89... 

John Wiley Sons, Inc. maintains a website for Analytical Chemistry that contains additional supplemental material, which may be updated or added to from time to time. Any text errors that are noted will be posted on this site. Materials on the website include supplemeiital materials for different chapters that expand on abbreviated presentations in the text. Chapters from The Encyclopedia of Analytical Chemistry on Literature Searching Methodology " and Analytical Problem Solving Selection of Analytical Methods are included. The website URLs in the text are also listed on this site and may be updated. All figures and tables in the text are posted on the website and can be downloaded for preparation of transparencies. You may access the website at www.wiley.com/college/christian. 

In a recent study, Sakic and Vrcek investigated prereactive complexes in the chlorination (with Cy of benzene, triazine, and tetrazine both in gas phase and in an apolar solvent (CCl ) [66]. Using a stochastic search methodology, they were able to systematically investigate the configurational space by which Cl can approach the aromatic x-system of benzene. With this methodology, they also find a number of new addition products and transition state structures. They could however not find the a-complex of this system, neither in gas phase nor in CCl, without a counterion, like BF or AlCl ", in close contact... 

Most 3D searching technology has developed as an extension of 2D search methodology. Thus, the various types of 3D... 

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