One Search Many Answers

Transcription

1 One Search Many Answers Bringing together results from multiple databases through the DiscoveryGate Platform Carmen Nitsche, VP Content Fall 2009 ACS Meeting Washington, D.C.

2 Information Driven R&D Is more than reporting, it is connecting the dots Pharma Have we done this before? Hits / Leads Molecules Method, Protocol Kinase IC50, Ki, Calculate, Summarize Toxicity Report & Share DMPK Chemicals Idea Catalyst, Formulation Literature, Prior art Execute How do I Color, Yield ph, Tg, the experiment make it? Viscosity Starting Materials Analyze Figure of Merit, Feel Toxicity,Metabolism Safety Scale up

3 Scientific information space Private unpublished data - Laboratory notebooks - Internal documents and data files - Proprietary databases - Primary public sources - Patents and papers Secondary sources - Books, reviews, proceedings etc. - Public databases s,a. PubChem, ChemSpider (RSC) - Commercial databases

4 R&D realities Decisions must be made faster - based on creating, capturing, finding and reusing information from disparate sources Information trapped in silos Information distributed between internal/external and structured/unstructured repositories Volume of data continues to increase Finding information takes place outside of the normal workflow Many platforms to learn Costs for all needed commercial content becoming prohibitive

5 Strategies to bring together disparate data Google Scholar: crawl web for scholarly publications & repositories

6 Strategies to bring together disparate data WorldCat: library focus covering books, articles, DVDs, CDs

7 Strategies to bring together disparate data Dialog: OneSearch

8 Compound Index: Unifying the chemistry Index of compounds and related metadata Unites related compound information regardless of data location or structure convention Allows user to execute a single query across Symyx commercial databases (DiscoveryGate) Partner links, for example ThomsonReuters CCR, Index Chemicus, DWPI ChemADVISOR OHS Pure Substance Database PubChem Created by Normalizing structures and checking uniqueness Calculating structure-based properties (e.g. MW, MF, ClogP) Inserting pointers to underlying database(s) Adding metadata indicating types of available info

9 Compound Index (CI) search structure based

10 CI results reveal types of data available

11 Compound Index leveraged from each database

12 Retrieve the original publication

13 The paradigm shift: Content in Context Unwrapping content from its individual database, book and journal containers and embedding key sentences, paragraphs, charts, or graphs directly into the user s workflow is the way to make content an indispensable part of the business process Outsell, 2005

14 The shifting paradigm today Online databases Maintained by the content vendor(s) Delivered via the internet Accessed using vendor supplied applications - CAS SciFinder and STN. - ThomsonReuters ISI Web of Knowledge, ThomsonPharma, Integrity - Elsevier CrossFire Commander... Reaxys Web Client - Symyx DiscoveryGate - others

15 Away from Application Oriented online content Each vendor delivers one or more applications Different vendor applications are typically not interoperable Vendors offerings are clearly differentiated But access to information is complicated - Retrieving information is a user-driven activity - Users have to know which databases to use for which purposes - Users must learn to use multiple applications - Related information from different vendors is difficult to correlate - Content is found in application context not workflow context

16 Toward Service Oriented online content Independent of any vendor supplied user interface Independent of computing platform (Windows, Mac, Unix, etc) Programmatic access to content vs UI access via secure internet connection using standard protocols (https) Utilizing standard programming language (XML) For consumption by: - Customer built workflow applications and databases - Content vendor built applications or services

17 Bringing content into the workflow

18 Bringing content into the workflow Proquest (Serial Solutions): new Summon Platform

19 Symyx and a Global Pharma Company collaborated in 2008 Available Chemicals Directory delivered as a Web Service SOAP (Simple Object Access Protocol) is based on XML and is used for accessing web services WSDL (Web Service Descriptor Language) specifies the operations/methods the WS exposes

20 ACD Web Service query/response options Search: molstructure [exact, sss, sim] Retrieve: list of MDL#s (unlimited) Search: list of MDL#s (100 maximum) Retrieve: data from any available field(s) Search: mol1 AND/OR mol2 AND/OR mol3 (over specified MDL#s, 100 maximum) Retrieve: data from any available field(s) Simple but powerful. Delivered content in the context of the Pharma s workflows

21 Lessons learned Very simple service was a good start Additional search options are required Rapid extensibility of search options is a must - Customers may have their own unique requirements - Creation and deployment of new search methods is critical Extension to other data sources is a key requirement Integration of data sources is a key requirement Customers are best served by a standard web service environment

22 DiscoveryGate Web Service Content in Context Extended across all available databases Additional methods created All technical details (developers guide, Web Service Description Language (WSDL) and XML schema) made freely available on the website DGWS becomes mechanism by which we deliver content to all our applications, including the upcoming DiscoveryGate 3.0 release.

23 Web Services ushering in a new age Mobile chemistry....

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30 Search across internal and commercial reactions

31 Synthesis Planning Across Public and In -house Reactions

32 Conclusions Terrain changing rapidly Still a need for application-driven single search systems But content embedded in the workflow process is the end-game Web services and other new technologies are helping us get there

33 Acknowledgements Russ Hillard James Jack Charles Lowder and team Antony Williams Fiz Chemie Berlin InfoChem Thomson Reuters