Searching formates

Display Options (apply lor all lines and levels searches) Format output [as formatted table (HTML) J Display table " enlirely jjPagc size ft3 Level Units cm-1 3... 

Query Carefully structured data search format designed to collect particular information from a database set. 

The JME can also serve as a query input tool for structure databases by allowing creation of complex substructure queries (Figure 2-130), which are automatically translated into SMARTS [22]. With the help of simple HTML-format elements the creation of 3D structure queries is also possible, as were used in the 3D pharmacophore searches in the NCI database system [129]. Creation of reac-... 

The Web-based graphical user interface permits a choice from numerous criteria and the performance of rapid searches. This service, based on the chemistry information toolkit CACTVS, provides complex Boolean searches. Flexible substructure searches have also been implemented. Users can conduct 3D pharmacophore queries in up to 25 conformations pre-calculated for each compound. Numerous output formats as well as 2D and 3D visuaHzation options are supplied. It is possible to export search results in various forms and with choices for data contents in the exported files, for structure sets ranging in size from a single compound to the entire database. Additional information and down-loadable files (in various formats) can be obtained from this service. 

Trivial or trade namc.s can be stored and searched as character strings. Their use is the simplest and most intuitive way of storing chemical information. However, being not subject to strict rules, their formation does not reflect accurately the molecular composition. Hence, the structure of the searched compound cannot be derived from them. Thus, a name such as "Flexricin does not tell the user very much. Furthermore, many more than one trivial or trade name for a given compound usually exist. 

Otieriched dynam ics can trap structures in local minima. I o prevent this problem, you can cool the system slowly to room temperature or some appropriate lower temperature. I heu run room letTiperature m olecti lar dyn am ics sim ulation s to search for con formations that have lower energies, closer to the starting structure. Cooling a structure slowly is called simulated annealing. 

PC Model has some features that are not found in many other molecular mechanics programs. This is one of the few programs that outputs the energy given by the force field and the heat of formation and a strain energy. Atom types for describing transition structures in the MMX force field are included. There is a metal coordination option for setting up calculations with metal atoms. There are also molecular similarity and conformation search functions. 

The Tribaloy aUoy T-800, is from an aUoy family developed by DuPont in the eady 1970s, in the search for resistance to abrasion and corrosion. Excessive amounts of molybdenum and sUicon were aUoyed to induce the formation during solidifica tion of hard and corrosion-resistant intermetaUic compounds, known as Laves phase. The Laves precipitates confer outstanding resistance to abrasion, but limit ductUity. As a result of this limited ductUity the aUoy is not generaUy used in the form of plasma-sprayed coatings. 

Searching. A tmncation feature ( ) that allows word variation, eg, "mass spectrometry or mass spectroscopy" is used. Tide searching is accomphshed by using the added modifier "/ti" to bring up only tides. Commands to retrieve information generally use a protocol such as type-set number/format choice/number of records. 

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