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The ConQuest Interface

2D & 3D browser for results. Boolean algebra with hit lists. query space. perform Boolean algebra with queries. The ConQuest Interface. The Draw Panel. key features: right-click on atoms and bonds to modify properties multiple element types searchable with

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The ConQuest Interface

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  1. 2D & 3D browser for results Boolean algebra with hit lists query space perform Boolean algebra with queries The ConQuest Interface

  2. 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 in one step

  3. 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

  4. 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

  5. Special Bond Properties in “Bonds/Exclude” Menu blue ring: no further cyclic bond blue line: no direct bond to other marked atom

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

  7. A Worked Example: Conformational Preferenceof Acylated Aminothiazoles add torsion angle to be monitored by selecting 4 atoms

  8. A Worked Example: Conformational Preferenceof Acylated Aminothiazoles a more general query: allow any atom in 5-membered ring

  9. A Worked Example: Conformational Preferenceof Acylated Aminothiazoles constrain to planar rings by defining planes and distance deviatons

  10. A Worked Example: Conformational Preferenceof Acylated Aminothiazoles analyze results in Excel: • Export to Excel • Keep only identifier and torsion columns • Open torsion histogram file • Run Macro

  11. Analyzing Intermolecular Interactions Use “Contact” to define intermolecular relationships, then specify distance range or use van der Waals radii and tolerance Results? Compare with Ether – Carbonyl and Thioether – Carbonyl C contacts

  12. Exploiting Symmetry Relationships define two planes for biaryl (environment of both C atoms at biaryl axis) corresponding torsion angle

  13. Results for Biaryl Histogram of raw results Histogram after adding equivalent values of angle x (if x < 0 then 180 + x , else 180 – x) Histogram for angle between planes

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