Databases match criteria

After this general preselection, it can be advantageous to apply further steps of hierarchical filtering. As mentioned above, this could involve the selection of functional groups inevitably required to anchor a ligand to the most prominent interaction sites. Subsequently, the information of the "hot spot" analysis—translated into a pharmacophore hypothesis—can be used as matching criterion for a fast database screen. Such tools either involve fast tweak searching (355)or scan over precalculated conformers of the candidate molecules (356). The list of prospective... 

In general, the criterion employed in judging whether the experimental and predicted shifts match, is either a constant tolerance, or unpublished. Lebedev however, has published his groups concept in his work on comparisons against a spectral database. 

The requirement that all elements match may seem a harsh criterion, but even if this is relaxed, the conclusions of the resulting model are not radically different. It should also be noted that, in the published protein database structures, only one structure of a protein-ligand complex exists where a wrong interaction is observed and cannot be rationalized by, for example, the mediation of an unobserved water molecule [15]. 

When you use a number value in a Criteria range. Excel returns only the records that match the field value exactly. But when you use a text value as a criterion. Excel returns all records that contain text values in the specified field that begin with the text value. For example, in a database of alumni information (LastName, FirstName, StreetAddress, City, State, ZIP, YearOfGraduation, etc.), using the letter N as criterion in the LastName criteria field will return all names that begin with N. 

An entry in a data set table can be directly compared via root mean square or correlation coefficient with one of the default binary databases. A new window opens that contains two areas with three-dimensional molecule models The left one displays the original molecule of the selected data set entry. The window shows the molecule and a match list containing the most similar entries of the database according to the selected similarity criterion (descriptor) with their sequential number, the names, and the calculated similarity measures. 

For those molecules with matching formula key, compare each pharmacophore screen key with the corresponding key of the database molecule using a logical AND. A nonzero result indicates that the keys have at least one bit in common, and so the screen criterion is satisfied. 

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