Structure and Reaction querying in Reaxys

Transcription

1 Structure and Reaction querying in Reaxys A short history Dr. Jürgen Swienty-Busch, Derrick Umali April

2 2 Agenda The History: where do we come from? The Present: Reaxys content today Indexing data: how do we handle the input? Reaxys Searching: finding substances and reactions ChemAxon MarvinJS: where to apply?

3 3 The History Chemical science in Reaxys started already quite some time ago Prof. Leopold Gmelin ( ) Prof. Konrad Friedrich Beilstein ( ) 1817: Gmelin Handbook First edition : Beilstein Handbook First Edition (1,500 compounds, 2,200 pages) 3

4 Reaxys Milestones

5 5 and The with Present: Reaxys Reaxys Medicinal Today Chemistry A Bioactivity Database >33 million experimental bioactivity data points A Bibliographic Database >54 million records (from ~16,000 journal titles plus records from key patent organisations) A Chemical Reaction Database >43 million single- and multistep reactions Reaxys & 2017 RMC 2017 A Substance Database >140 million substances (total integrated content) ~ 105 million substances (unique) A Property Database > 500 million experimental properties in > 400 fields in > 130 subject areas A Target Database targets incl. species information 5

6 6 Reaxys Abstracting A process with chemistry in mind Published Documents (Chemistry Space) Scan chemistry space, apply relevance criteria to articles and patents Scientific Model Compounds Related Properties Facts Preparations Reactions Literature Structures & Reactions Facts Citations Plus Add-ons that fit to proposition like Abstracts, Markush, Prophetics, SI Excerption & Normalization 6

7 7 Database Production: General Overview Documents (Journals, Patents) Receipt and Administration of Documents Pre- Processing of Documents Quality controlled at multiple levels Excerption Process Scheduling and Monitoring Distribution of to Production Plan ext. Suppliers Manual Excerption Quality control of excerpted data Production Database Several automatic check routines during the excerption process Manual quality control both at contractor s side Manual quality control in Frankfurt / by suppliers Database and Reaxys Production Quality Control Quality control of the database integrity Supplier Support Export/QA Reaxys Database Quality Assurance Quality Assurance Load to public server for Customers Support of Contractors 7

8 8 Excerption of Data what is excerpted Citation Structures Reactions Facts 8

9 9 Excerption of the Citation 9

10 10 Excerption of a Compound 10

11 11 Excerption of a Reaction 11

12 12 Excerption of Physical Facts 12

13 In summary: Reaxys aims to deliver immediate access to information???? While the philosophy of other solutions is to deliver lists of references that may be relevant to a query Reaxys strives to deliver relevant answers on the spot: References ranked by relevance Reactions with experimental details Substances with extensive properties Focus on using information, not searching for information

14 To this end, Reaxys combines: 1 A first-class user interface Search the way you want, with terms you know 2 State-of-the-art indexing and meticulous data excerption Access answers fast and view chemistry across disciplines 3 World-class taxonomies and unique database structure Get granular answers and systematic overviews on a topic from a single platform

15 Reaxys2016 retrieves relevant answers and anticipates needs 1 Reaxys interprets either natural language, or truncation and operators 2 Recognizes search intention (reactions) 3 Delivers a ranked list of alternative results suggestions Get intended answers directly, plus relevant results you may not have considered

16 Finding Substances - Graphically Does a substance exist? Which properties does it have? As a chemist I am interested in substituted sulfocoumarins (1,2-benzoxathiine- 2,2-dioxides) and would also accept results comprising of fully or partly saturated analogues. I d then like to quickly analyze the results to see any relationships between functional groups and various properties. - Draw substructure query - Select desired result set (substance or reaction) - Filter on desired property/functional group

17 Finding Reactions - Graphically Working as a synthetic chemist I would like to find information on the oxidative cleavage of C-C bonds (like those found in styrene) into carboxylic acids using silver-containing reagents/catalysts. - Draw a reaction and map the centers - Browse the results and refine on catalyst classes - View reaction scheme in synthesis planner

18 18 Reaxys & ChemAxon Marvin Marvin Tools are used in various ways In indexing: structure input editor incl. support of 3D structures In searching: feature rich and easy-to-use search powerhouse In results views: rendering chemical structures and reactions Advantages High quality structure rendering Flexible APIs and integration capabilities Feature rich and customizable search options Non-Java app Comprehensive import and copy/paste features

19 Thank you Any questions? 19

20 Appendix 20