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Query Project. Amanda Ullmer Mahd Nishtar July 16, 2012. Overview. Last Week: Modified and tested general Chemical Class queries and tabulated results. This Week: Organized additional query results based on initial creation and modification date, pre and post July 2011

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Query project

Query Project

Amanda Ullmer

Mahd Nishtar

July 16, 2012


Overview
Overview

  • Last Week:

    • Modified and tested general Chemical Class queries and tabulated results.

  • This Week:

    • Organized additional query results based on initial creation and modification date, pre and post July 2011

    • Further classification and development of scenarios

    • Suggestions to improve search



Further classifications
Further Classifications

  • Rings

    • Simple (parent) monosaccharides

    • IUPAC restrictions – slight modification

    • Complex - extensive modification

    • Oligosaccharides

  • Open Chains

    • 3C Open Chains

    • 4C Open Chains

    • 5C and 6C Open Chains

    • Simple

Remediation


Rings query templates
Rings – Query Templates

Simple (Parent) Monosaccharides

IUPAC-Restrictions – Slight modification


Rings continued
Rings continued

Complex – Extensive Modification

Oligosaccharides


Rings results
Rings – Results

  • IUPAC – slight modification

  • Complex – Extensive Modification

Simple (parent)

  • Oligosaccharides

BGC

7GP

A16

AG0


Open chain query templates
Open Chain – Query Templates

Simple

C3 and C4

C5 and C6


Open chain results
Open Chain – Results

  • C5 and C6

  • C3 and C4

  • All Simple

D6P

DSK

3DD

X15

XUL

LAI


Site suggestions
Site Suggestions

  • Taking advantage of annotations and additional search criteria

    • Specify “Includes” and “Excludes” based on “Chemical Component Type” in addition to Marvin Sketch SMILES input.

      • E.g. excluding “peptide-like”, “DNA-linking”


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