Master and Powerful your Chemical Search through Reaxys Page number

Outline Introduction of Reaxys Quick Search：Reaction Synthesis Planner Quick Search ：Substance properties Set-up personalized Alert and Export the data Query Builder Query Builder Case study Multi-questions search Excluding Use Pattern Page number

Introduction of Reaxys

Uses across disciplines Chemistry fundamentals Reaxys is a database that contains over 56M document records with a unique excerption and indexing process applied to them >56 M Document records from 16,000 journals and seven patents offices describing applications in material sciences, biomedicine, technology, geosciences, engineering, environmental sciences, pharmacology... >105 M Substance records with >500 M excerpted physical, chemical, spectral, ecological, and bioactivity properties. >46 M Reaction records including excerpted data on reaction conditions, solvents, catalyst, yield, etc. Uses across disciplines Chemistry fundamentals

Key patent organizations World US Europe Japan S. Korea China Taiwan ≤2014 2015 2016 2017 Estimated number of compounds to be added from Asian patents in next months July 2016 September 2016 December 2016 2018 90K 326K 592K Predicted 1M

Excerption of facts – how Reaxys handles the literature Excerption of facts and Indexing of literature is done by Chemists for Chemists Substance-record Excerption Reaction-record Bibliographic-record Indexing

How the new User interface works – Quick Search Common search types using natural language and familiar terms For Quick Search, simply enter a search phrase and/or draw a structure.

Quick Search recognizes search intention and lists alternative hit sets 1 Interprets natural language 2 Recognizes search intention (reactions) 3 Delivers a ranked list of alternative results suggestions

How the new User interface works – Query Builder Allows user to build their own queries by combining intelligent search fields

Query Builder allows user to build their own queries by combining intelligent search fields 4 Enter search terms and click Search. 1 Search Querylets 3 Combine them with operators Drag and drop them into a query 2

6% Text search 90% Structure Search 2% Combined 2% Query Builder Users are not using the full potential of the Reaxys system (text = 4%, QB = 1% and combined search = 1%). We are assuming that CI users are using it in a same way as RX.com – We can be fairly confident as we have seen similar pattern of usage across other clients.

Flexible Structure Search Interface Marvin JS ChemDraw Reaxys ChemDraw JS ChemDraw 18.0, connect with Reaxys

Each record retrieved offers multiple touch points to discover more within and outside of Reaxys Display associated index terms View citing articles in Scopus Access Substance record See other reactions Access references Check availability Examine experimental conditions View property data

Strong Filter Function 15

Quick Search: Search for Reaction

Search for Reaction (1/3) Example：The potential Synthesis method for Esomeprazole substructure. Esomeprazole is a proton-pump inhibitor which reduces stomach acid. It is used in the treatment of dyspepsia, peptic ulcer disease, gastroesophageal reflux disease, and Zollinger-Ellison syndrome. Click on 「Create Structure or Reaction Drawing」 Click on 「Create structure template from name」 17

Search for Reaction (2/3) Method： Type in “esomeprazole”， Optioins IS START WITH ENDS WITH CONTAINS Modify the sturcutre： Since we are keen to find the derivatives synthesis method, we have to clean all the side-train of esomprazole by the eraser function, then search for substructure. 18

Search for Reaction (3/3) Search structure in As Substructure Click 「Transfer to query」 Click Find ① ② 19

查詢選項 ① For Structure ① ② Others ② As Drawn As Substructure on all atoms on heteroatoms Similarity ② Others Tautomers Stereo Additional ring closure Related Markush Salts Mixtures Isotopes Charges ① ② 20

Preview Results to show the top 3 results of the search Result Page Several results shows in this page as Substance, Targes, and Reactions. Click preview to check top 3 results of search. Result for Substance <Preview Results> Preview Results to show the top 3 results of the search 21

Result Page In Reaxys, you have many choices of Filter function to narrow and target your research, also, all the results, substance information, reaction information and document search are well linked. 22

Result Page Ranking criteria ③Experiment procedure. ⑥ 切換結果排序方式 Reaxys ranking No of references Reactant availability Product availability MW of product Yield Publication year 23

Result Page Filters Filter function not only helps scientist to narrow their search, also provide more insight for the research trends. ④ Fliter 24

Result Page Experimental Procedure Show Reference Show the detail procedure which is same as the original content from paper Show Reference 25

Result Page Click Full text to link to the download page. 26

Result Page Click show details to link to document search page. Under this page, you can read Abstract, check index terms and all the substances and reaction have been mentioned under this article. 27 27

Result Page Click any author to link to Scopus. Scopus can provide more insight about the citation info and publication trend. 28

Quick Search: Substance property

Define the Search Question: Solubility of Gefitinib Gefitinib is an EGFR inhibitor, like erlotinib, which interrupts signaling through the epidermal growth factor receptor (EGFR) in target cells. Therefore, it is only effective in cancers with mutated and overactive EGFR Type in Solubility of Gefitnib in the search bar

Result Page Two kind of result shows up: Substance and Document <Preview Results>

Result Hit data help you to quick get the answer of the searching

Result By reviewing the Physical Data, you can easily check all the substance properties.

Result For the Spectra data, the text overview is excerpted from paper

Result Click Document to link to Document search fileds.

Result Unique indexing and sorting system: Reaxys Tree Through Reaxys tree, you can easily find highly related document under specific scientific questions such as physical chemical properties, analysis methods, transformations, and quantum calculation.

Synthesis Planner

Retrosynthesis Analysis Synthesis Planner： A quick and exportable way for scientist to set up a retrosynthesis plan. Several method to get the synthesis plan by manually selecting or Auto suggestion. Easily to start the plan through either reaction search or substance search. Example：Setup a synthesis plan of Omeprazole Start from Reaction Search, Click when selecting a proper reaction. Choose either Manually or Autoplan for Synthesis Planner 38

Synthesis Planner Autoplan 5 plans will be suggested. Click show condition to get more detail for the yield and other crucial information. 39

Synthesis Planner Manually Tick the reaction to add it to Syn-plan. Set-up the retrosynthesis plan step by step through same process. 40

Set Alert and Export the data.

Export the Data Export Page： Searching data can be exported to PDF, XML, Word or Excel files. Click 「Export」 after tick the results which you want to export. Export Page： Set export type, range, and content, then click Export. 42

Export the Data The Export progress will be shown in the bottom of the page. Once the system finalize your export, click “Download” bottom. After download, don’t for get to click “Cancel” . Make sure you click “Cancel“ before the next export. Otherwise the export process will be interrupted. 43

Export the Data Export Detail Choose a format PDF/Print XML Microsoft Word Microsoft Excel Electronic Lab Netbook RD File SD/Molfile Smiles Range- Max. 5000 data in one time Export All available data Identification data only Hit data only Choose sepcific data Additional option： Include structure Include a description in the document 44 Page number

Save the Searching History The searching history will be cleaned up after closing the browser. In order to save the searching history, please sign in the personal ID and login the system before every searching. Click “History”, choose the record you want to save in the Recent page and press “Save” Define the searching (no language limited) Next time you can find this searching record through your personal saving page. 45

Alert Fuction Please login your personal ID to get the Alert function 46

Alert功能的設定及管理 Detial of Alert setup Managing the Alert Alert name Send alerts to: 可同時輸入多組e-mail Frequency: 通知頻率 After each update Monthly Deactivate From databases Managing the Alert Click 　　, to enter your alert page Click Edit and Delete to change the setting of each record. 47

Query Builder

Query Builder(1/5) ③ ② ① Click Query Builder to enter below page Query Canvas Searching criteria (Structure, molecular formula, CAS#, Doc index) Question Set. 49

Query Builder(2/5) Define your question through single question set in Fields.

Query Builder(3/5)

Query Builder(4/5) Default Questionnaire for your chemistry question: Forms

Reaxys Reaction Form中的預設模組

Query Builder(5/5) Reaxys also allow cross link search through searching History.

Query Builder Case Studies Searching for a complex question Cross link search

Case Study: Complex Question Example： If….. you want to find a substance which has below feature. Complex structure with 30 carbons Can be extract from Nature product Resistant for microbial Double click Molecular Formula to includes this searching criterial to the canvas Use wildcard to define the open question. 56 Page number

Case Study: Complex Question Using searching tool in right files to find one searching criterial called Isolation from Natural Product Set AND between two questions. 57

Case Study: Complex Question Find Substance Basic Index in fields Type in “antimicrobi*” Click Find Substance 58 Page number

Case Study: Complex Question 59

Case Study 2: Corss Link the History search Example： If……you want to Search the preparation method for Isoquinoline, but the reactants of reaction can not be Isoquinoline derivatives ? ① Create 2 search history via Quick Search. Search the preparation method for Isoquinoline Search the reaction which starts from Isoquinoline and it’s derivatives ＊Tip, search for substructures. * In order to preserve the record, after each searching, don’t forget to press view result bottom. ② 60

Case Study 2: Cross Link with History Click Query Builder, then Click History. Double click below to searching records. ① Reaction for Isoquinoline preparation ② Reaction for Isoquinoline and its derivatives as reactants. ② ① 61

Case Study 2: Cross Link with History Select Not to exclude the second search results. 結果例 62 Page number

Thanks you for your attention, Please kindly fill in below survey https://zh.surveymonkey.com/r/2018twtraining 很感謝大家今天來聽這場簡報，大家在研究過程中常會碰到問題，如何有效使用身邊資源就是1個幫助大家快速突破的契機，就像查詢資料一樣，Google很好用，可以查到很多資料，但大部分是沒有幫助的，如果你不想被太多雜訊干擾，不如使用專業的資料庫來查詢，就像Reaxys一樣，如果各位沒有其他問題，再次謝謝你們今天來。 Page number