Stuart Hall -- Can You Hear the Shape of a Drug?
Author information
- Stuart Hall
- Newcastle University, Newcastle, UK
- Website: https://www.ncl.ac.uk/maths-physics/people/profile/stuarthall.html
Abstract:
When searching for new medicines, chemists would like to be able to virtually screen very large databases of molecules. Given a compound with known activity, molecules with a similar shape to the active compound might be expected to have similar effects.
I’ll talk about how relatively simple differential geometry and complex analysis can be brought to bear on the problem of molecular similarity searching. I’ll focus on a method that uses the spectrum of the Laplacian to produce a simple method to encode molecular shape