Building a Comprehensive Chemical Supplier Catalogue: Technical - - PowerPoint PPT Presentation

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Building a Comprehensive Chemical Supplier Catalogue: Technical - - PowerPoint PPT Presentation

Nov 17, 2023 323 likes •560 views

Building a Comprehensive Chemical Supplier Catalogue: Technical Challenges Craig A. James Modgraph Consultants Ltd The Modgraph CSC What is it? A complete system for integrating data from dozens or hundreds of chemical suppliers

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Building a Comprehensive Chemical Supplier Catalogue: Technical Challenges

Craig A. James Modgraph Consultants Ltd

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The Modgraph CSC

  • What is it?

– A complete system for integrating data from dozens or hundreds of chemical suppliers into a single, searchable chemical catalogue

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The Modgraph CSC

  • Why Build It?

– Existing Supplier Databases can be:

  • Incomplete
  • Inconsistent quality
  • Out-of-date information
  • Expensive when deployed widely
  • But … researchers really need a

comprehensive supplier database

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The Modgraph CSC

  • The need is there

– We discovered many customers considered or tried to build their own supplier database systems

  • A do-it-yourself CSC is difficult

– Loading, searching applications must be built from scratch – Database schema is tricky, many pitfalls – Requires an ongoing high level of support

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Requirements for a Supplier Catalogue

User Requirements

  • 1. Consistent, Up-to-Date Chemistry
  • 2. User-Friendly Front End
  • 3. Fast Reagent Searching
  • 4. Supplier Selection / Ordering

Administration Requirements

  • 1. Flexible, Powerful Loader
  • 2. Maintainable with Modest Effort
  • 3. Affordable
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Registration vs. CSC

Relational Database

Information Repository

Chemical Cartridge

Chemistry for Oracle

Chemical Registration

  • Relational Database

– Basic Information Repository – High-performance – Reliable – Manages relations amongst data

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Registration vs. CSC

Relational Database

Information Repository

Chemical Cartridge

Chemistry for Oracle

Chemical Registration

  • Chemistry Cartridge

– Adds ability to store molecules – Indexing for fast search, retrieval and “joins” (chemical relationships)

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Registration vs. CSC

Relational Database

Information Repository

Chemical Cartridge

Chemistry for Oracle

Chemical Registration

  • Chemical Registration

– Deeper information about chemistry – Business Rules – Security – Amendments – Auditing

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Chemical Supplier Catalogue: Simple Chemical Registration

Chemical Supplier Catalogue Relational Database

Information Repository

Chemical Cartridge

Chemistry for Oracle

Chemical Registration

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Example: Bond Normalization

  • Tautomers, electron / proton migration

OH NH OH NH2

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Example: Charge Normalization

O- C OH OH C O- Na+ Na+

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Registration vs. CSC: Chemistry

no yes partial structures no yes relative stereochemistry no yes uncertain stereo centers no yes mixtures / formulations yes yes charge normalization yes yes bond normalization CSC Registry Feature

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Registration vs. CSC: Data Entry

no yes link to assay data no yes amendments

  • ptional

yes full audit trail no yes workflow control / business process yes yes load batches of structures no yes draw & register single structs CSC Registry Feature

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Registration vs. CSC Searching

yes no supplier selection yes no reagent selection yes yes physical properties no yes mixtures & formulations no yes partial & relative stereochemistry yes yes substructure & similarity CSC Registry Feature

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CSC Database “Schema”

SUPPLIER SupplierID Name Address Telephone URL PARENT ParentID SMILES Coord2D ModDate PROPS ParentID MW MF HBD HBA RotBnd VERSION VersionID ParentID SMILES Coord2D MW MF ModDate SAMPLE SampleID VersionID IssueID CASNum Purity BoilingPt MeltingPt Density CATALOG CatalogID SupplierID Price Currency Units ModDate ISSUE IssueID CatalogID Name

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Modgraph CSC Demo

  • René: Key features for CSC

– Web interface – Hitlist concept – Very large databases

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Modgraph CSC Demo

  • René : Special Features for CSC

– Reagent Selection – Supplier Selection – Supplier / Catalogue Management – Holding Table – Salt Table

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Modgraph CSC Demo

  • Steps in Loading Data

– [optional] Create Supplier – [optional] Create Catalogue – Create Issue – Browse for SD File – Analyze SD File – [optional] Map datatypes – Load – Approve & Update

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Modgraph CSC

  • Demo...
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Modgraph CSC

  • Concluding Remarks

– Solves the problem of creating and maintaining a comprehensive, current, searchable chemical catalogue – Uses simplified registration technology – Daylight powers chemical searches – Affordable – Simple but powerful user interface

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Acknowledgements

  • Thanks to:

– Rashmi Mistry, Mike Wainwright, Dave Taylor, David Digby (Modgraph)

  • And of course...

– Jack Delany and the Daylight gang

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Contact

  • For more information:

Modgraph Consultants Ltd http://www.modgraph.co.uk (UK) (01438) 717 217 (USA) 760-212-9201