ChemSpider – An Online Database and Registration System Linking the Web

•Transferir como PPT, PDF•

0 gostou•795 visualizações

US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

This presentation was given at the EBI Meeting in Cambridge on October 11th 2011 regarding Chemical Registration and Standardization.

Tecnologia

ChemSpider – An Online Database and Registration System Linking the Web Antony Williams and Valery Tkachenko EBI Chemical Registry Systems Workshop, October 2011

ChemSpider… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Vancomycin Search Molecular SKELETON Search Full Molecule

ChemSpider… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

I want to know about “Vincristine” If all algorithms work then everything on the page is correct by default except the name-structure relationship!

Vincristine: Vendors and Sources Linked by Structure

ORIGINAL ChemSpider ,[object Object],[object Object],[object Object],[object Object]

How do we build it? ,[object Object],[object Object],[object Object],[object Object],[object Object]

Downsides of InChI ,[object Object],[object Object],[object Object]

Standardization Issues Depiction based on molfile

Downsides of Overall Approach ,[object Object],[object Object],[object Object]

Originally 15 compounds “called” Yohimbine 54 Skeletons for Yohimbine

ChemSpider as an Aggregator ,[object Object],[object Object],[object Object],[object Object],[object Object]

Chemistry Databases on the Internet ,[object Object],[object Object],[object Object]

PHYSPROP Database ,[object Object],[object Object]

The Stereochemistry challenge. 12500 chemicals with “missed” stereo

Searches on ChemSpider ,[object Object],[object Object]

Synonyms on PubChem ,[object Object],[object Object],[object Object],[object Object],[object Object]

What is getting into Our Databases? ,[object Object],[object Object],[object Object]

Identifier Dictionaries ,[object Object],[object Object],[object Object]

Structure Validation using feed ,[object Object],[object Object],[object Object]

[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Adopting Modified FDA Rules ,[object Object]

Parent and Child ,[object Object],[object Object],[object Object],[object Object]

ChemSpider Standardization ,[object Object],[object Object],[object Object]

Project Status ,[object Object],[object Object],[object Object],[object Object]

Conclusions ,[object Object],[object Object],[object Object],[object Object]

Acknowledgments ,[object Object],[object Object],[object Object]

Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

Mais conteúdo relacionado

Mais procurados

Ebi public meeting on internet chemistry databases november 2010US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider - Does Community Engagement work to Build a Quality Online Resourc...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ICAR 2015 Poster - AraportAraport

Building A Community Resource For The Life SciencesUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ICIC 2014 From SureChem to SureChEMBLDr. Haxel Consult

Integrating and curating internet based chemistry resources to serve life sci...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Whitney Symposium Lecture June 2008US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemi...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider - Building a Foundation for the Semantic Web by Hosting a Crowd So...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ICAR 2015 Workshop - Agnes ChanAraport

The importance of the InChI identifier as a foundation technology for eScienc...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

2015 Summer - Araport Project Overview LeafletAraport

ChemSpider - Building a Crowdsourced Chemical Database for the Chemistry Comm...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Plant ontology web services on AraportAraport

Serving the medicinal chemistry community with Royal Society of Chemistry che...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

PMR metabolomics and transcriptomics database and its RESTful web APIs: A dat...Araport

2016 Summer - Araport Project Overview LeafletAraport

ICIC 2017: Freeware and public databases: Towards a Wiki Drug Discovery?Dr. Haxel Consult

Mais procurados (19)

Ebi public meeting on internet chemistry databases november 2010

ChemSpider - Does Community Engagement work to Build a Quality Online Resourc...

ICAR 2015 Poster - Araport

Building A Community Resource For The Life Sciences

ICIC 2014 From SureChem to SureChEMBL

Integrating and curating internet based chemistry resources to serve life sci...

Whitney Symposium Lecture June 2008

ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemi...

ChemSpider - Building a Foundation for the Semantic Web by Hosting a Crowd So...

RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...

ICAR 2015 Workshop - Agnes Chan

The importance of the InChI identifier as a foundation technology for eScienc...

2015 Summer - Araport Project Overview Leaflet

ChemSpider - Building a Crowdsourced Chemical Database for the Chemistry Comm...

Plant ontology web services on Araport

Serving the medicinal chemistry community with Royal Society of Chemistry che...

PMR metabolomics and transcriptomics database and its RESTful web APIs: A dat...

2016 Summer - Araport Project Overview Leaflet

ICIC 2017: Freeware and public databases: Towards a Wiki Drug Discovery?

Semelhante a ChemSpider – An Online Database and Registration System Linking the Web

Connecting Chemistry Across the Internet Using ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider -Connecting and Curating Online Chemistry ResourcesUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Navigating the Complex Web of Chemistry Using ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

AZ of Chemspider February 2011Royal Society of Chemistry

Delivering Curated Chemistry to the World via Crowdsourced Deposition and Ann...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

RSC ChemSpider Science Commons Symposium Pacific Northwest #scspnUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Crowdsourcing, Collaborations and Text-Mining in a World of Open Chemistry US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Enhancing Discoverability Across Royal Society Of Chemistry Content By Integr...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Chemspider Presentation at the ACS Meeting in New orleansUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Online Resources to Support Open Drug Discovery SystemsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Crawling Across the Web of Chemistry Using ChemSpider US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

ChemSpider as a chemical term resolverRoyal Society of Chemistry

Chemspider hosting linking and curating chemistry data for the communityRoyal Society of Chemistry

ChemSpider hosting linking and curating chemistry data for the communityUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Taming The Wild West Of Internet Based Chemistry You Can HelpUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Presentation of ChemSPider at PubChem Public MeetingUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Precompetitive preclinical ADME/tox data and set it free on the web to facili...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

2011-11-28 Open PHACTS at RSC CICAGopen_phacts

RSC ChemSpider – Building An Internet Based Community For ChemistsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Semelhante a ChemSpider – An Online Database and Registration System Linking the Web (20)

Connecting Chemistry Across the Internet Using ChemSpider

ChemSpider -Connecting and Curating Online Chemistry Resources

Navigating the Complex Web of Chemistry Using ChemSpider

AZ of Chemspider February 2011

Delivering Curated Chemistry to the World via Crowdsourced Deposition and Ann...

RSC ChemSpider Science Commons Symposium Pacific Northwest #scspn

Crowdsourcing, Collaborations and Text-Mining in a World of Open Chemistry

ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of ...

Enhancing Discoverability Across Royal Society Of Chemistry Content By Integr...

Chemspider Presentation at the ACS Meeting in New orleans

Online Resources to Support Open Drug Discovery Systems

Crawling Across the Web of Chemistry Using ChemSpider

ChemSpider as a chemical term resolver

Chemspider hosting linking and curating chemistry data for the community

ChemSpider hosting linking and curating chemistry data for the community

Taming The Wild West Of Internet Based Chemistry You Can Help

Presentation of ChemSPider at PubChem Public Meeting

Precompetitive preclinical ADME/tox data and set it free on the web to facili...

2011-11-28 Open PHACTS at RSC CICAG

RSC ChemSpider – Building An Internet Based Community For Chemists

Último

Real Time Object Detection Using Open CVKhem

Apidays Singapore 2024 - Scalable LLM APIs for AI and Generative AI Applicati...apidays

Apidays New York 2024 - Scaling API-first by Ian Reasor and Radu Cotescu, Adobeapidays

Repurposing LNG terminals for Hydrogen Ammonia: Feasibility and Cost SavingEdi Saputra

Navi Mumbai Call Girls 🥰 8617370543 Service Offer VIP Hot ModelDeepika Singh

Axa Assurance Maroc - Insurer Innovation Award 2024The Digital Insurer

Automating Google Workspace (GWS) & more with Apps Scriptwesley chun

AXA XL - Insurer Innovation Award Americas 2024The Digital Insurer

Strategies for Unlocking Knowledge Management in Microsoft 365 in the Copilot...Drew Madelung

Manulife - Insurer Transformation Award 2024The Digital Insurer

FWD Group - Insurer Innovation Award 2024The Digital Insurer

Strategize a Smooth Tenant-to-tenant Migration and Copilot Takeoffsammart93

MINDCTI Revenue Release Quarter One 2024MIND CTI

A Year of the Servo Reboot: Where Are We Now?Igalia

TrustArc Webinar - Stay Ahead of US State Data Privacy Law DevelopmentsTrustArc

+971581248768>> SAFE AND ORIGINAL ABORTION PILLS FOR SALE IN DUBAI AND ABUDHA...?#DUbAI#??##{{(☎️+971_581248768%)**%*]'#abortion pills for sale in dubai@

Architecting Cloud Native ApplicationsWSO2

Emergent Methods: Multi-lingual narrative tracking in the news - real-time ex...Zilliz

AWS Community Day CPH - Three problems of TerraformAndrey Devyatkin

"I see eyes in my soup": How Delivery Hero implemented the safety system for ...Zilliz

ChemSpider – An Online Database and Registration System Linking the Web

1. ChemSpider – An Online Database and Registration System Linking the Web Antony Williams and Valery Tkachenko EBI Chemical Registry Systems Workshop, October 2011

2. www.chemspider.com

4. Vancomycin

5. Vancomycin Search Molecular SKELETON Search Full Molecule

6. Full Skeleton Search: 104 Hits

7. Full Molecule Search: 4 Hits

9. I want to know about “Vincristine” If all algorithms work then everything on the page is correct by default except the name-structure relationship!

10. Vincristine: Identifiers and Properties

11. Vincristine: Vendors and Sources Linked by Structure

12. Vincristine: Patents Linked by Name

13. Vincristine: Articles Linked by Name

14.

15.

16. InChIs – both on ChemSpider

17.

18. Side Effects of InChI Usage

19. SMILES by comparison…

20. Side Effects of InChI Usage

21. Standardization Issues Depiction based on molfile

22.

23. Yohimbine

24. Originally 15 compounds “called” Yohimbine 54 Skeletons for Yohimbine

25.

26.

27.

28. The Stereochemistry challenge. 12500 chemicals with “missed” stereo

29.

30. NIST Webbook

31. PubChem

32. NPC Browser http://tripod.nih.gov/npc/

33. NPC Browser http://tripod.nih.gov/npc/

34.

35. NPC Browser http://tripod.nih.gov/npc/

36.

37. Synonyms on PubChem

38. Data Proliferation

39.

40.

41.

42.

43.

44. What is meant by a name?

45. Choose a Starting Point

46. “ The First 10”

47.

48. Standardization of Patent Data???

49. Standardization of Patent Data???

50. WYSIWYG compounds

51. WYSIWYG compounds

52. Text Mining Chemical Name Errors

53. “ DPA”

54. All aggegators suffer dilution!

55. Structures have timelines

56. Name-Structure Dictionaries…

57. Depiction for Humans

58. Human Depiction versus Algorithms

59. Human Depiction versus Algorithms

60.

61. Proof of Concept Data Curation Sharing

62.

63.

64.

65. Nitro groups

66. Salt and Ionic Bonds

67. Ammonium salts

68.

69.

70.

71.

72.

73. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

ChemSpider – An Online Database and Registration System Linking the Web

Recomendados

Recomendados

Mais conteúdo relacionado

Mais procurados

Mais procurados (19)

Semelhante a ChemSpider – An Online Database and Registration System Linking the Web

Semelhante a ChemSpider – An Online Database and Registration System Linking the Web (20)

Último

Último (20)

ChemSpider – An Online Database and Registration System Linking the Web