Registering matching structures

In case of matching structures, a suggestion or a match list will appear depending of the type of compound that you would like to register. A Suggestion list will appear when registering single type compounds, a Match list will appear when registering Markush structures or multi-component compounds. The user can decide about the compound to be registered, to register it as drawn and get a new ID (Register as unique) or to move it under an existing tree, accepting a suggested structure (Accept). Replacing an existing compound during the registration process is not permitted.

Suggestion list

The Suggestion list is a full screen window that displays the submitted single type compound compared to the matches in the database (Figure Reg 1). The submitted compound is always displayed in its standardized form (according to the Standardizer Registration settings) on the left side. Below the submitted structure the system displays whether the lot to be registered is a new lot or version of an already existing compound or is a new compound. Additional information that "Your submitted compound already exists" or "Your submitted compound is novel" is also displayed here. The similar (stereoisomer, tautomer, different / similar CST) compounds are displayed as suggestions on the right side. By choosing the drawn structure the submitted compound will be registered under a new Id (in case of new compounds), while choosing one of the suggested structures the submitted lot will be registered as a new lot under an existing version or as a new version under an existing parent compound structure. The submitted compound can be still registered as a new version or new lot if the compound already exists in the DB (exact parent match, Figure Reg 1).

Exact match and similar compounds

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Figure Reg 1. Suggestion list for a single type compound when matching compounds exist in the DB

New compound, no exact, no similar compound

When the submitted compound has no exact match nor similar compounds in the database, the right side of the Suggestion list will be empty and "New Compound" and "Your submitted compound is novel" alert will be displayed below the submitted structure (Figure Reg 2).

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Figure Reg 2. Suggestion list for a single type compound when there is no match in the DB

Exact match, no similar compounds

When the submitted compound has a parent exact match but no similar compounds in the database, the right side of the Suggestion list will be again empty and "New version" or "New lot" and "Your submitted compound already exists" alert will be displayed below the submitted structure (Figure Reg 3).

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Figure Reg 3. Suggestion list for a single type compound when there is an exact parent match in the DB

Suggested compounds might not be in the DB

The compounds in the database are always displayed as similar structures compared to the submitted one. E.g. if the submitted (drawn) structure contains a charge or isotope, the suggestion list will display the matching parent structures (if there are any) with the charge or isotope from the drawn structure as a similar compound, even if this compound does not exist yet in the DB. This way, the user can choose from the drawn and suggested compounds the one he would like to actually register (Figure Reg 4).

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Figure Reg 4. Suggested (not existing) compounds contains an isotope similarly to the submitted compound

Compared to the Match list, in the Suggestion list a similar (non-exact) match can be also selected during registration even if there is an exact match in the database.

Match list

The Match list is a popup window that shows the possible matches of a structure to be registered or amended when registering Markush structures or multi-component compounds. There are two different types of match lists: component level match list (for the components in multi-component compounds) and multi-component level match list.

The component match list is shown for the Markush compounds or for the components of a multi-component compound. In the match list we can navigate between components with the aid of the arrows located above the input structure and for each component the match (if available) is displayed (Figure Reg 5). The input parent standardized structure of the actual component is on the left side, the matching parent structure is on the right side. The possible match actions (accept or unique) can be selected by buttons located under the matching structure.

If more than one match is available, then the match itself can be selected from a drop-down list (Figure Reg 5). The first item of the drop-down list is always the exact match, if available, followed by all the other match types. In case, if an exact match is available, only the Accept button is available (below the structure of the exact match) - according to the fundamental business rules of the registration -, unique and accept for other match types are not allowed.

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Figure Reg 5. Component match list for a multi-component compound (second component)

Multi-component match list

The multi-component level match list is very similar to the previous one, with the only difference that it shows the whole multi-component parent standardized structure instead of the several component match tabs (Figure Reg 6). In the multi-component match list only those already registered multi-component compounds are listed, that have exact matches for all the components - as discussed above. No multi-component match list is presented if there are no matches (exact/component/external) on that level for the compound. For more details about the multi-component match types please consult the Match types page.

In the multi-component match the Accept and Unique options can be found. Similarly to the single compounds, in case of an exact match, Accept is the only available option.

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Figure Reg 6. Multi-component match list