Searches Purpose

Another issue that should be addressed briefly is the relationship between size and resolution of a conformational model particularly in terms of coverage of the low-energy regions of the accessible conformational space. The coverage should at any rate be consistent with the precision of the application which uses the conformational model. During three-dimensional pharmacophore generation for database search purposes, the restriction is given by the tolerance of the pharmacophore query. It has been shown in principle that a limited number of... 

A searcher who does not establish what type of search he is making will collect material that seems pertinent to him but which actually contributes little or nothing to the search purpose. Not determining date limits will cause inclusion of references on the subject that are valueless for other reasons. 

Substantial latitude is available in determining what detail can be given in the nodes in order to extend the descriptive power of the representation for search purposes. Thus, one might further differentiate by giving the count of atoms in the nodes, or by detailing the molecular formula, and so on. 

The searching method was done with meta search available in the website of the library of the faculty of engineering of University of Porto. For searching purposes, keywords were defined, and used in combinations, to apply in the meta searches. 

Both second and third formats record data to be used for detailed search purposes. In the second format, all the peaks in a spectrum are recorded with their area intensities, heights and positions. Allocated hydrogen numbers and assigned hydrogen-containing substructures for all signal groups are also recorded. 

Systematic nomenclature useful for search purposes must relate closely to the structure it describes (see Nomenclature Automatic Generation and Conversion). Any chemical substance, and particularly organic chemical substances, can be multi-functional. Accordingly, it is necessary to have an established order of precedence for structural features as more than one may appear in a given chemical substance. For the CAS systematic nomenclature, a partial list of functional groups in order of precedence is given in Table 1. The table is illustrative and not exhaustive. 

For natural products, the field Isolation from Natural Product (INP) should be additionally displayed. When the search purpose is to find out, in which reactions A may take part, the following technique should be applied ... 

The atom pair, ap, and topological torsion, tt, descriptors are selected for illustrative purposes in the similarity searching context. 

The choice of bctiling lirnc depends on ibc purpose of llic molecular dynarn ics simulation. If the sim u lalioti is for con form aliori al search es. lb e b catin g step is not critical for a successfti I calculation, The healing step may be rapid lo induce large structural changes that provide access to more of tbc conformational space. 

In order for this to work, the force field must be designed to describe inter-molecular forces and vibrations away from equilibrium. If the purpose of the simulation is to search conformation space, a force field designed for geometry optimization is often used. For simulating bulk systems, it is more common to use a force field that has been designed for this purpose, such as the GROMOS or OPLS force fields. 

The first step in designing a new compound is to find compounds that have even a slight amount of usefulness for the intended purpose. These are called lead compounds. Once such compounds are identified, the problem becomes one of refinement. Computational techniques are a fairly minor part of finding lead compounds. The use of computer-based techniques for lead compound identification is usually limited to searching databases for compounds similar to known lead compounds or known to treat diseases with similar causes or symptoms. 

Traditional paging through patent office gazettes and printed abstract bulletins stiU serves a usefiil purpose in patent alerting. It can be difficult to frame a query for a computer search on all the subject matter that might be of interest to an organization. The human mind can spot unanticipated material and relate it to interests, something presendy beyond the power of the computer. 

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