the conquest interface query space perform boolean algebra with queries boolean algebra with hit...
Post on 20-Dec-2015
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![Page 1: The ConQuest Interface query space perform Boolean algebra with queries Boolean algebra with hit lists 2D & 3D browser for results](https://reader030.vdocuments.net/reader030/viewer/2022032800/56649d4e5503460f94a2d1ae/html5/thumbnails/1.jpg)
The ConQuest Interface
query spaceperform
Boolean algebrawith queries
Boolean algebrawith hit lists
2D & 3D browser for results
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The Draw Panel
key features:• right-click on atoms and • bonds to modify properties• multiple element types• searchable with • More/ Other Elements / Multi Pick
store + search inone step
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Search Details
• Settings shown here are typical of organic compound queries• Resolution criteria can be set to very high < 5% R-factor if
many results are expected
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View Results Pane
• Exporting coordinates, viewing in Mercury and exporting to Excel all in “File” Menu
• Right-click in 3D visualizer to change appearance• select / deselect structures by clicking on Refcodes
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Special Bond Properties in “Bonds/Exclude” Menu
blue ring: no furthercyclic bond
blue line: no direct bondto other marked atom
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Combining Queries
• Combined results from several queries can also be obtained by working with hit lists, but 3D parameters get lost.
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A Worked Example: Conformational Preferenceof Acylated Aminothiazoles
add torsion angle to bemonitored by selecting4 atoms
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A Worked Example: Conformational Preferenceof Acylated Aminothiazoles
a more general query:allow any atom in5-membered ring
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constrain to planar ringsby defining planes anddistance deviatons
A Worked Example: Conformational Preferenceof Acylated Aminothiazoles
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A Worked Example: Conformational Preferenceof Acylated Aminothiazoles
analyze results in Excel:1) Export to Excel2) Keep only identifier and torsion columns3) Open torsion histogram file4) Run Macro
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Analyzing Intermolecular Interactions
Use “Contact” to define intermolecular relationships, then specify distance range oruse van der Waals radii and tolerance
Results? Compare with Ether – Carbonyl andThioether – Carbonyl C contacts
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Exploiting Symmetry Relationships
define two planes for biaryl(environment of both C atomsat biaryl axis)
corresponding torsion angle
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Results for Biaryl
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Histogram of raw results
Histogram after adding equivalent values of angle x(if x < 0 then 180 + x , else 180 – x)
Histogram for angle betweenplanes