On this week's Journal Club session, Simon O'Connor will give the talk "Does combinatorial coding hinder the understanding of structure odour relationships in human olfaction?".
Since Malcolm Dyson first suggested a vibrational theory of smell in 1928 proponents of the competing theories of olfaction have struggled for nearly a century to make sense of how the chemical structure of odour molecules elicit the perception of odours. Here I will give a short introduction to the olfactory system. I will then discuss a dataset that I constructed from fragrance industry catalogues, Infrared Spectra simulations using ‘Gaussian’ modelling software and RDkit bit vectors based on the structure of the molecules. Next, I will describe KNN and Random Forrest studies in which I probe the dataset before moving on to hierarchical agglomerative cluster analysis. I will then talk about Hyperbolic Hierarchical Clustering (HypHC) software and whether an embeddings-based approach might be the right approach considering the combinatorial nature of the receptor output.
Papers:
- B. Lee, E. Mayhew, B. Sanchez-Lengeling, J. Wei, W. Qian, K. Little, M. Andres, B. Nguyen, T. Moloy, J. Parker, R. Gerkin, J. Mainland, A. Wiltschko, "A Principal Odor Map Unifies Diverse Tasks in Human Olfactory Perception", 2022, bioRxiv,
Date: 2024/02/02
Time: 14:00
Location: C258 & online