The ConQuest Interface

query spaceperform

Boolean algebrawith queries

Boolean algebrawith hit lists

2D & 3D browser for results

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

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

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

Special Bond Properties in “Bonds/Exclude” Menu

blue ring: no furthercyclic bond

blue line: no direct bondto other marked atom

Combining Queries

• Combined results from several queries can also be obtained by working with hit lists, but 3D parameters get lost.

A Worked Example: Conformational Preferenceof Acylated Aminothiazoles

add torsion angle to bemonitored by selecting4 atoms

A Worked Example: Conformational Preferenceof Acylated Aminothiazoles

a more general query:allow any atom in5-membered ring

constrain to planar ringsby defining planes anddistance deviatons

A Worked Example: Conformational Preferenceof Acylated Aminothiazoles

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

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

Exploiting Symmetry Relationships

define two planes for biaryl(environment of both C atomsat biaryl axis)

corresponding torsion angle

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