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REAXYS SEARCH STRATEGIES

Webinar presented May 21, 2013

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AGENDA

• QUERYING METHODS

• EFFECTIVE FILTERING

• LIST LOGIC

• FINDING MARKUSH STRUCTURES

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STARTING JUNE 8 ONLY THE NEW UI WILL BE AVAILABLE

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FIND PYRROLES

Find pyrrole-carboxylic acids (or esters) with a tert-butyl and a phenyl ring anywhere on the structure. There cannot be more than 2 rings. There can be no additional ring closure involving the pyrrole or phenyl ring.

Examples:

Notice the randomness of the positions of the functional groups.

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FIND PYRROLES: QUERY

Retrieves 307 substaances

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1260 substances retrieved

What about:

331 substances retrieved

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LIST LOGICAre there any isotopes in this list?

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Subtract one list from the other

Two isotopic substances are retrieved.

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FIND SPECIFIC ISOTOPES

Atorvastatin Find this substance

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SYNTHESIS OF SPIRO-OXINDOLES: QUERY

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How to draw the spiro query structure in MarvinSketch

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Use the template, atom, and bond tools to draw the main structure.

Select the 5-membered ring tool and attach it to the appropriate atom on the ring.

Use the Lasso Select tool to select the bonds on the 5-membered ring

Select the Object menu and select Object>Bond>Type>Any

Use the Lasso tool to select the atoms in the 5-membered ring. Then click the “More” button, click the “Atom List” button, and then click the “C” and the “N”.

Select an atom, right-click, select Edit Atom>Link Node, and then select “L1-2”

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SYNTHESIS OF SPIRO-OXINDOLES: RESULTS

Notice that with some reactions the reactant contains the same substructure as the product.

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FILTER BY SUBSTRUCTURE

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FILTER AND ANALYZE

Analyze the list

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FIND ONE-POT SYNTHESIS OF SPIRO-OXINDOLES: QUERY

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FIND ONE-POT SYNTHESIS OF SPIRO-OXINDOLES: RESULTS

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FIND SUBSTANCES WITH SPECIFIC PROPERTIES: QUERY

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CUSTOMIZE THE FORM

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FIND SUBSTANCES WITH SPECIFIC PROPERTIES: RESULTS

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The hit data is separated from the other data

Find specific data by filtering.

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VIEW MARKUSH STRUCTURES

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To view the Markush structures in the list, sort by mol wt and then jump to the last page

To view the Markush structures for a specific substance, right-click the structure and select “View related markush”

Notice that they are from different patents

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VIEWING SUBSTANCES FROM PATENTS

How can I view only the real compounds (not Markush)? How can I view just the markush structures and definitions? How can I view those compounds that have pharmacological data and export them to an Excel spreadsheet along with just the pharmacological data?

Patent of interest

US2012/10235 A1

Search to retrieve a list of substances

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Go to the last page.Select the markush structures and click “Exclude”.

Sort by Mol. Wt.

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Filter for Bioactivity You may want to

exclude some substances before exporting if they are not relevant. For example, these substances contain hundreds of bioactivity data that will take up lots of rows in the Excel sheet.

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THANK YOU

Contact info:

Christine FlemmingProduct Training Managerc.flemming@elsevier.com

Next webinar is:

June 6, 2013 1:00 PM EDT

The new Reaxys: optimized querying, extended content, and sophisticated result analysis and refinement 

Training materials are available by clicking the Training link in the Reaxys Help file.