Reaxys Search Strategies webinar script - May 21, 2013
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Reaxys Search Strategies webinar script - May 21, 2013



This document contains additional information to go along with the slides entitled Reaxys Search Strategies.

This document contains additional information to go along with the slides entitled Reaxys Search Strategies.



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Reaxys Search Strategies webinar script - May 21, 2013 Reaxys Search Strategies webinar script - May 21, 2013 Document Transcript

  • 1REAXYS SEARCH STRATEGIES1Webinar presented May 21, 2013Slides can be viewed at:• QUERYING METHODS• EFFECTIVE FILTERING• LIST LOGIC• FINDING MARKUSH STRUCTURES2Today I’m going to go through someworkflows and show you somequerying methods, filtering, and otherways to help you find the answers youneed. This is not an intro, so there is anassumption that you have used Reaxysbefore.3 Just a reminder…….the old Reaxys UI isgoing away on June 8. At that pointonly the new UI will be available. Butyou can move between the 2 UI’s untilJune 8.
  • 4 For today’s session, I have chosen a fewscenarios. We would love to get yourfeedback so that we cover the topicsyou are interested in for futurewebinars. A survey will pop at the endso you can share your thoughts.Find Pyrroles - In the first scenario, youwant to find pyrroles with certainfunctional groups anywhere on thesubstance. Limit it to up to 2 rings andspecify no additional ring closure.5 Open the structure editor, draw thefragments, and return to Reaxys. Checkthe appropriate boxes, as shown. AnRgroup query would bring morespecificity to the results but is notrequired for this search.
  • 6 The query retrieves 307 substances.What if you didn’t limit the number ofring closures? All of your results wouldhave at least 2 rings (the query rings)and 1260 substances would beretrieved.What if you didn’t specify “1”fragment? You would retrieve a fewmore substances, 331 instead of 307.7 Does your list of 307 contain isotopes?In the original query the box for “Noisotopes” was not checked, so your listmost likely contains isotopes. Re-runthe search with the box checked. Thensubtract the second list from the firstlist.8
  • 910 Use “Create Structure Template fromName” to get the structure foratorvastatin. Bring the structure intothe structure editor, draw hydrogens onthe phenyl ring, click each hydrogen(one at a time) and selectObject>Atom>Isotope>2H. Run thesearch. Five substances retrieved.11 Instructions for drawing the query areon the next slide.
  • 1213 13,159 reactions are retrieved. Noticethat with some reactions the reactantcontains the same substructure as theproduct.
  • 14 Eliminate reactions where the reactantcontains the same substructure as theproduct. Follow the steps, as shown.15 Try another filter, like “Number ofSteps”. Click the Analysis View tool toget an overview of the characteristics ofthe reactions in the list. You can alsofilter from the Analysis View tool.
  • 16 Use the same query to find “one pot”synthesis reactions. Click the “ReactionData” button. Type into the “ReactionBasic Index” box.17
  • 1819 To create the query on the precedingslide, click the “Physical” button. If“circular dichroism” and “Optical rotorypower” are not on the form, click the“View more fields” link. Type the fieldname into the box on the left, selectthe field, and click “Add”. Then click“Save”. Check the boxes in the newly-created form, and click OK. Run thesearch.20 32 substances that have any kind ofdata for circular dichroism and opticalrotary power are retrieved. Filter todisplay only those with a particularoptical rotary power (>15).
  • 21 Check the box for “Include relatedMarkush”.22
  • 23 Follow the steps shown, and then runthe search.24 To view the Markush substances, sortby Mol. Wt. Then jump to the lastpage. To exclude them from the list,check the boxes and click the “Exclude”button. To keep only the Markushstructures, select them and then clickthe “Include” button.
  • 25 Export the list - Filter this list so that itonly contains substances withbioactivity data (keep in mind that thebioactivity data can come from multiplesources, not just the patent that yousearched for originally). Now you wantto export the list and bio data to anExcel sheet. Before you do this, youmight want to scan some of thesubstances and possibly exclude thembefore exporting the list. For example,notice that methanol andformaldehyde are in the list and theyeach contain hundreds of bioactivitydata that will take up a lot of rows inyour spreadsheet.26THANK YOU26Contact info:Christine FlemmingProduct Training Managerc.flemming@elsevier.comNext webinar is:June 6, 2013 1:00 PM EDTThe new Reaxys: optimized querying,extended content, and sophisticatedresult analysis and refinementTraining materials are availableby clicking the Training link inthe Reaxys Help file.