PIOTR GOLKIEWICZ LIFE SCIENCES SOLUTIONS CONSULTANT CENTRAL-EASTERN EUROPE

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1 PIOTR GOLKIEWICZ LIFE SCIENCES SOLUTIONS CONSULTANT CENTRAL-EASTERN EUROPE 1

2 SERVING THE LIFE SCIENCES SPACE ADDRESSING KEY CHALLENGES ACROSS THE R&D VALUE CHAIN Characterize targets & analyze disease pathways Characterize & discover molecules Identify & confirm lead compounds Translate preclinical data in humans (Translational) Monitor drug adverse events & real-world evidence data in literature Drug Candidate Selection Go-No Go Decision Preclinical Data Validation Managing risk Discovery Pre-clinical Clinical Post-launch Broader full-text indexing of biomedical content Text Mining & Data Integration Integrate the world of data & solutions Search full-text, peerreviewed journal articles Largest database for access to abstract & citation data 2

3 WHAT S IN A TYPICAL CHEMISTRY DOCUMENT (PUBLICATION OR PATENT)? Scientific topic, author Chemical reactions Can be searched in full text, but difficult to find the right search term Cannot be searched by text terms in full text Can be searched in full text, but you don t want to read the whole paper in you are interested only by this section! Experimental procedures Cannot be searched by text terms in full text Cannot be searched by text terms in full text Cannot be searched by text terms in full text Chemical structure Chemical spectra Substances and their physicochemical properties 3

4 REAXYS DESIGN Chemistry as the organizing principle

5 REAXYS IS BUILT With experimental data from journal articles and patents Physical Data Spectra Bioactivity Data Natural Product Physical Data Spectra Bioactivity Data Natural Product Reaxys

6 CHEMISTRY AS THE ORGANIZING PRINCIPLE Chemical Structures Reaxys excerpts all relevant data even from footnotes and text Physicochemical Properties Chemical Syntheses Pharmacology

7 REAXYS CATALOGUED AND TAXONMISED BY CHEMISTS FOR CHEMISTS STRUCTURED TO HELP YOU SEARCH OTHER DATABASES ESSENTIAL TITLES BIBLIOGRAPHIC APPROACH ACROSS TIME/LITERATURE USE-CASE DRIVEN UNFOCUSED RESULTS FURTHER SEARCH NEEDED RELEVANT ANSWERS 50,000,000 RESULTS RETURNED 7

8 REAXYS INCLUDES Patent Content: English language only patents from the major chemistry patent classes of the US, European, and World Patent Literature Coverage Offices Content: from ,000 - present periodicals We are adding Asian patents ecpected completion 2016

9 REAXYS INCLUDES Over 500 million facts Over 400+ searchable data fields HIGH QUALITY experimental results

10 KEYWORDS A single bibliographic record in Reaxys contains index keywords from: Authors, Compendex, Embase, Geobase, Medline and Reaxys. Our competition has keywords only from two sources: CAplus and Medline

11 Searching for classes of substances in Reaxys Found in REAXYS SUBSTANCE RECORDS and Found in KEYWORDS in REAXYS BIBLIOGRAPHIC RECORDS CLASSIC ORGANICS POLYMERS ORGANOMETALLICS COORDINATION COMPOUNDS ALLOYS & METALS CERAMICS CLASSIC INORGANICS NUCLEIC ACIDS & PROTEINS Search Substances Context Search Literature Context 11

12 WHAT IS REAXYS 2015? CONTENT: MANY DATABASES ALL IN ONE A Bibliographic Database >48 million records (from ~16,000 journal titles plus records from key patent organisations) A Substance Database > 78 million substances (total) ~ 57 million substances (unique) Reaxys 2015 A Chemical Reaction Database > 38 million single- and multi-step reactions A Property Database > 500 million experimental properties in > 400 fields in > 130 subject areas 12

13 SEARCH What are the search options? Substances Reactions Literature Properties Is there search intelligence? Truncation Proximity Algorithmic interpretation of natural language query SEARCH REAXYS: SIMPLER TO SEARCH, MORE DISCOVERABLE INFORMATION Ask Reaxys, a quick, easy topic concept search Perform a literature search Open Reaction search form Data search form by property Browse database via taxonomies rather than search database Open a structure search form Search using chemical identifiers Access detailed Biodata, and MedChem specific features 13

14 SEARCH SUBSTANCES SEARCH STRUCTURE, NAME, OR FORMULA IN FULL, OR IN PART

15 SEARCH SUBSTANCES SEARCH STRUCTURE, NAME, OR FORMULA IN FULL, OR IN PART

16 ADD OR REMOVE SEARCH FIELDS

17 SEARCH REACTIONS SEARCH BY STRUCTURE, DATA, OR TYPE STRUCTURE DATA TYPE Atom mapping Bond forming/breaking Search reactions by structure Search reactions by reaction conditions Search reactions by type or name 17

18 SEARCH LITERATURE OUR GOAL: MAKE CONTENT MORE DISCOVERABLE, MORE EASILY! Ask Reaxys Reaxys Tree You are in control Ask Reaxys provides new user experience for text searching: content better discoverable, answers more immediately available ReaxysTree lets users browse the database by taxonomies: helps with search precision and answer comprehension You can also search with truncation/proximity like you do through other interfaces Intelligent interpretation of Browse through taxonomies Use truncation/proximity if topic query you like 18

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20 MAKE A COMPOUND 20

21 SYNTHESIS PLAN: AUTOMATES THE UNDERLYING PROCESSES IN CREATING SYNTHESIS ROUTES 21

22 SHOW EXPERIMENTAL PROCEDURE 22

23 PRESENTER DATE NAME OF PRESENTATION TI02 - PROPERTIES 23

24 24

25 FIND: A polymer shape EXAMPLE: Comb shaped polyacrylates The various shapes of polymer backbones may easily be searched by words: 25

26 EXAMPLE: Mechanical Properties of FIND: Property of a Polymer Polytetrafluoroethylene General Mechanical Properties, or specific Mechanical Properties (such as Young s modulus) may easily be found through searches in the CITATION BASIC INDEX QUERYLET. Simply type in the entry field, take note of the auto-suggest terms (and perhaps use them as a guide to application of truncation) ca. 1 minute fully meet expectations Back to referring slide 26

27 MOLECULAR FORMULA MOLECULAR FORMULA BUILDER 27

28 Chrome compounds 28

29 CHROME COMPOUNDS Find substances that contain Cr and C 29

30 CHROME COMPOUNDS All carbon + chromiumcontaining substances All inorganic chromiumcontaining substances All carbon + chromiumcontaining substances All chromium-containing substances 30

31 CHROME COMPOUNDS (Yellow Inorganics) > 900,000 YELLOW SUBSTANCES 31

32 CHROME COMPOUNDS (Yellow Inorganics) 32

33 CHROME COMPOUNDS (Yellow Inorganics) 33

34 borosilicate glass Power of lookup 34

35 ALLOYS USING THE ALLOY QUERY FORM INITIAL ALLOY SEARCH OPTIONS 35

36 PRESENTER DATE NAME OF PRESENTATION ROTATE 3D VIEW 36

37 CHECK COMMERCIAL AVAILABILITY 37

38 SUPPORTS DIFFERENT STRUCTURE EDITORS 38

39 REPORTING: GATHER AND PREPARE THE INFORMATION 39

40 INTEROPERABILITY

41 REAXYS MEDICINAL CHEMISTRY 41

42 WHY IS IT SO DIFFICULT TO MAKE DRUGS? Estimates of the number of possible drug molecules average In contrast, the number of seconds since the Big Bang is only If 10,000 chemists were to prepare 1 compound each per second, it would take 10,000,000,000,000,000,000,000,000,000 years to finish the job.

43 ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data 43

44 BUT IT'S NOT THAT SIMPLE, MEDICINAL CHEMISTS FOR INSTANCE NEED TO COLLECT, ORGANIZE AND COMPARE INFORMATION FROM DIFFERENT SOURCES THIS IS TIME CONSUMING AND ERROR PRONE???? 44

45 BUT IT'S NOT THAT SIMPLE, MEDICINAL CHEMISTS FOR INSTANCE NEED TO COLLECT, ORGANIZE AND COMPARE INFORMATION FROM DIFFERENT SOURCES THIS IS TIME CONSUMING AND ERROR PRONE 45

46 AND TO MAKE A DECISION ON WHICH EXPERIMENT TO DO, YOU WANT TO ORGANIZE YOUR CONTENT, NORMALIZE AND COMPARE, TO UNDERSTAND WHICH COMPOUND INTERACTS WITH WHICH TARGET AND TRIGGER WHICH BIOLOGICAL EFFECT THAT'S A LOT OF MANUAL WORK! 46

47 Manage X and Y axis RESULTS VIEW - HEATMAP Bioactivity data based on px values 47

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49 EXAMPLE: SUBSTANCES ACTIVE ON COX-2 49

50 EXAMPLE: SUBSTANCES ACTIVE ON COX-2 50

51 EXAMPLE: AND NOT ACTIVE ON COX-1 51

52 EXAMPLE: AND NOT ACTIVE ON COX-1

53 EXAMPLE: AND NOT ACTIVE ON COX-1

54 EXAMPLE: SUBSTANCES ACTIVE SELECTIVELY ON COX-1 AND COX-2

55 ANTAGONIST WITH LOW ACTIVITY ON 5-HYDROXYTRYPTAMINE RECEPTOR

56 ANTAGONIST WITH LOW ACTIVITY ON 5-HYDROXYTRYPTAMINE RECEPTOR

57 ANTAGONIST WITH LOW ACTIVITY ON 5-HYDROXYTRYPTAMINE RECEPTOR

58 RMC 2 CONTENT Patents Origin and starting date > Patents US : 1971-present EP : 1979-present WO : 1978-present (English only) Patents are coming from the A61K class mainly but not only. «The most comprehensive medicinal chemistry solution on the market» Articles and Journals >5000 Journals Covered > Articles From 1980 to Present Drugable Targets >9000 Drugable Targets 58

59 EXPORT CAPABILITIES 59

60 RMC2 EXPORT AND OUTPUT CAPABILITIES Export Import SD file RMC2 Export format includes : - XML, Excel, SD file RMC2 Export includes : - Substances and Physchem properties - Bioactivities and Bioassays - Targets - Bibliographic references RMC2 Export is compatible with : - Pipeline pilot - Spotfire Etc 60

61 RMC2 EXCEL EXPORT AND SCATTER PLOT GENERATION No additional data improvement is need for Excel Scatterplot Export Performed Scatter plot For selectivity TARGET SELECTIVITY Search for Substances tested on COX-1 and Cox-2 <20 minutes 12 COX 2 Selective compounds px on COX >7 and px on 10COX1 <6 at least a 10 fold Selectivity index COX2 versus COX1 Selectivity Based on px COX2 Selective compounds 8 px COX px COX

62 PIOTR GOLKIEWICZ LIFE SCIENCES SOLUTION CONSULTANT CENTRAL EASTERN EUROPE MOBILE: