Key search

The definitions of MDL s 166 MACCS search keys can be found in the ISIS/ Base help file, section 49.2.4 Specifying searchable keys as a query. 

A handful of tables that contain database parameters. These include substructure search key definitions, the periodic table used with the database, and a list of salt moieties that can be considered during searches. 

Binary Data. Data stored in a file or database that is not chemist-readable, and usually cannot be converted to printable characters. Examples include connection table storage in a database, substructure search keys, and a graphics image of a structure. Note that some other data that is also not chemist-readable, like certain linear notations (e.g., a Chime string), may be made up of printable characters and is not strictly binary data. 

Inverted Keys. When substructure search keys are generated for a structure, they may be stored in normal order (where each record represents a structure, and the bits or fields for that structure represent the keys). Alternatively, they may be stored in inverted or pivoted order, where each record represents a given substructure key, and the bits represent structures that have that particular key set. This type of storage benefits key searching, where a user wants all the structures that have a particular key set. 

Chem-X Single conformation 2D Search key (FP) Chemical design... 

Search key words Number of citations Relative number of citations, per cent... 

We use the universal templates to select the patient s face match templates from the database by using three search keys, extracted from the facial image of the patient, namely, X, y, and Z, as shown in Figure 21.7. The universal templates have been constructed based on a database of 330 Japanese faces (Figure 21.8). The best-fitting templates are selected from the database based on matching templates that are indexed and ranked, as the X, Y,... 

Black box testing looks at the available inputs for an application and compares the results to the expected outputs that should result from each input. It is not concerned with the inner workings of the application, the process that the application undertakes to achieve a particular output, or any other internal aspect of the application that may be involved in the transformation of an input into an output. An example of a black box system would be a search engine, where text is entered and then the search key is pressed and results are returned. In this a case, the specific process that is being employed to... 

The fuzzy name match is a browse function in which the system locates and retrieves chemical substance names that directly match or are similar to an input name. The match is accomplished by an initial search using generic name search keys to obtain a set of candidate names. A similarity metric based on trigram character strings is then calculated between input name and each candidate name and if a pre-set metric threshold is exceeded the candidate names/substances are retrieved in rank order relative to the input name. Two generic keys are used. One key rectifies differences in name format (inverted vs. uninverted), locants, stereo, alphabetical order of substituents, and some spelling differences. The other key has the same capabilities and, in addition, applies vocabulary control via special dictionaries. For example, tosyT is mapped to the more systematic methylphenylsulfonyl . 

The first step is to analyze the search query and generate a set of 2D search keys, which are fingerprints for the functional... 

Specialized search engines. There are two major projects to index specifically structure-oriented chemical information on the Web. The full-text search engines provide only textual search capabilities and index only text data. Structure-oriented search methods such as substructure search are not possible with this approach. Chemical names as search keys are problematic because the lUPAC nomenclature is far from unique, complicated, and error-prone, and many compounds are not even named by the original authors. Additionally, trivial and commercial... 

OSHA Computer Search Key Word "industrial Truck"... 

CHEMLINE a Chemical Structure Search Key to Biological Information... 

Development of Search Keys. An analysis was made of previous DTP searches (16), and keys were developed that would make effective use of the detailed Information content of the CAS Registry III connection table. Although some thought was given to developing novel substructure search keys, the reality of our development schedule led to the use of a combination of previously developed key types that have been found efficient. Figure 4 shows a mythical example of an abbreviated DTP structure record and sample of each type of search key. A description of each follows. 

Extended Molecular Formula (EMF). This search key consists of the molecular formula of each fragment in a compound, qualified by the number of prime rings in that moleform and the number of direct non-hydrogen atoms attached to rings. 

Searching the File. The search programs are divided functionally into two sections definition and execution. The general philosophy is that all queries are defined on-line through interactive programs specifying search keys, optional Iterative qualifications, and output statements and then stored. Ihese questions can then be executed either on-line or in batch mode, with outputs being directed to the terminal, to system printers on the mainframe, or to two types of disk files (RESULTS and SAVE files) which can be accessed further by Inquiry. Both... 

Output. Based on what is requested in Query Definition, and on what a user commands during Inquiry Execution, the output of a search can be directed to an alphanumeric terminal, to a Tektronix graphics terminal if structures are needed, to CAS system printers, to a transaction file (PTFC) for the Communications Processor to produce standard chemistry cards at CAS, or to two types of disk files a temporary browsing file (RESULTS) or a permanent SAVE file which can be accessed either sequentially through GET or as a search key in SSS. 

After processing potential acquisitions through SRT, search keys would be assigned to the compounds and the data processed by the SSFID processor which will be modified to Increase its efficiency. The SSFID processor will determine whether potential acquisitions are in chemical classes to be deemphasized because they are largely negative or adequately studied newly-emerging active classes active classes for which additional compounds are desired or classes hypothesized to yield active agents. 

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