Stuart Chalk Evan Bolton

Transkript

1 Program of the Chemical Information Division Symposium: Symposium Organizers: : An Important Triple to Advance Science Stuart Chalk Evan Bolton March 16, a.m. 10:00 a.m. Room 25B - San Diego Convention Center

2 Combined structure and reaction retrieval in scientific content: What satisfied users in the past and what they demand for the future Dr. Guido Herrmann Managing Director Thieme Publishers Dr. Josef Eiblmaier Director Product Management InfoChem GmbH Dr. Valentina Eigner-Pitto Director Marketing&Sales InfoChem GmbH

3 What are the problems? and Retrieval Science of Synthesis on the future

4 The STM-Market Annual Growth Rates Articles Journals: Researchers: 3% 3,5% 3% An overview of scientific and scholarly journal publishing International Association of STM Publishers, November 2015

5 Structures, Reactions Chemical Substances Reactions 108 Mio 86 Mio Chemical Abstracts cas.org, March 01, 2016

6 Chemical Information in Fulltext Articles and Reaction/Structures Applied Knowledge

7 Value Facts, Information and Knowledge successfully retrieved and successfully applied by Knowledge Workers

8 2 & Retrieval What are the problems? and Retrieval Science of Synthesis on the future

9 2 & Retrieval and Retrieval Overview Classical reaction databases Topology based reaction management similarity searches clustering/linking of reactions databases Chemistry based reaction management named reactions taxonomies Synthesis Planning Database approach Computer Aided Synthesis Design (CASD)

10 2 & Retrieval Classical database retrieval 1980 onwards ORAC (6.5): 25,000 reactions SynLib (2.2): 39,000 reactions REACCS (6.1 - Current Literature + Theilheimer): 19, ,000 reactions ChemInform development in progress, approx. 65,000 reactions/year from 1991 onwards ZIC/VINITI (1990): 1.8 million reactions, acquired by InfoChem, to become SPRESI web CAS Online (1980): compounds Beilstein (1994): 6 million structures

11 2 & Retrieval Topology Based : CLASSIFY Develop a concept similar to the way how chemistry is published Represent a series of different, specific reactions having the same transformation type with one general representation Main challenge: automatic identification of different transformation types

12 2 & Retrieval Topology Based : Similarity Search Scifinder Web (summer 2009) REAXYS (Nov. 2010) Discovery Gate (v. 2.5) Isentris (v. 3.2) SPRESI web (v. 2.2)

13 2 & Retrieval Topology Based : Linking/Clustering of Rxn DB RXN ClassCodes IMRW RXN Databases DiscoveryGate RXN Databases RXL Browser

14 2 & Retrieval Chemistry Based : Name Reaction in SoS

15 2 & Retrieval Chemistry Based : ICNameRXN Reaction substructure query sheet Name Reaction sheet

16 2 & Retrieval Chemistry Based : ICNameRXN Taxonomy Search as you type

17 2 & Retrieval Synthesis Planning: Database approach Use of known compounds and published reactions: SciFinder (SciPlanner) Reaxys (Synthesis planner) InfoChem (STS) Structure and corresponding reaction(s) must be in database

18 2 & Retrieval Synthesis Planning: Computational Approach (CASD Systems) Algorithm based, retrosynthesis systems: ChemPlanner (Wiley) Chematica InfoChem (ICSYNTH, ICFRP) chemplanner.com/home New target not known/published Alternative routes to known molecules

19 What are the problems? and Retrieval Science of Synthesis on the future

20

21 Science of Synthesis Houben Weyl (> 1909): 160 Volumes 146,000 experimental procedures, 580,000 structures, 700,000 references Science of Synthesis (>2000): 48 Volumes 50,000 experimental procedures 270,000 reactions 1,250,000 structures

22 Science of Synthesis Science of Synthesis Updates (>2010) 22 Volumes 23,000 experimental procedures 51,000 reactions Science of Synthesis Reference Library (>2010) 20 Volumes 23,000 experimental procedures 70,000 reactions

23 Chemical structure search Full text & data search & management

24 Text Query

25 Reaction Searching - Atom Mapping

26 Reaction Searching - Results (Oxy-Cope Rearrangement)

27 What are the problems? and Retrieval Science of Synthesis on the future

28 A comprehensive product and reaction taxonomy for synthetic chemistry

29 A comprehensive product and reaction taxonomy for synthetic chemistry

30 A comprehensive product and reaction taxonomy for synthetic chemistry

31 A comprehensive product and reaction taxonomy for synthetic chemistry

32 A comprehensive product and reaction taxonomy for synthetic chemistry

33 Mapping of Journal and other MRW content content (SynLett & Synthesis & Pharmaceutical Substances into Taxonomy)

34 Conclusion Step 1: Structure and Reaction Searching Step 2: Combination with Full Text Searching Step 3: Annotation of Full Text Step 4: Use of Product and Reaction Taxonomy

35 Thank you!