Computer-Aided Design of Metal Ion Hosts Benjamin P. Hay, 30 April 2003 Battelle U.S. Department of Energy Pacific Northwest National Laboratory.

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Presentation transcript:

Computer-Aided Design of Metal Ion Hosts Benjamin P. Hay, 30 April 2003 Battelle U.S. Department of Energy Pacific Northwest National Laboratory

The DOE Legacy - Radioactive Waste Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Separations Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Sensors Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Medical Applications Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Hosts for metal ions Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Host Design Computer-Aided ? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Architecture - scaffolds used to connect sets of binding sites Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Structural effects are often difficult to predict Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

How do we approach this problem? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Electronic structure calculations Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Force field calculations are much, much quicker Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Downside - MM models often require parameterization Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Extending MM3 models for f-element complexes Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

What can we learn by examining host structures? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Binding site geometry in crowns favors large metals Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Size–match is not sufficient for a good fit Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

12-crown-4 versus 14-crown-4 Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Ligand strain energy Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Binding affinity vs. host strain Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Another example Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Actinide sequestering agents Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

A closer look at the malonamide architecture Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Improved architecture? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Proof in the pudding... Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Structural design criteria Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Structural design is a trial–and–error process Problem: you have to build structures before you can test them. Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Computer–Aided Host Design Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Structure-Based Drug Design Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Structure-based host design? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

HostDesigner Software Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

LINKER algorithm Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Scoring by geometry Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Linking fragment database Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

C n H m for n = (excluding alkynes, 3-membered rings, and 4-membered rings) Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Dimethylated 5– and 6–membered rings Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Selected fused–rings Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Example of a LINKER run Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Validation Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

How did we do? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Second generation Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

OVERLAY algorithm Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Tetradentate ether macrocycles Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Applications in progress Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

Further information Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003