S. O'Hagan

VAE-Sim introduces a variational autoencoder to compute molecular similarity, offering a novel metric that outperforms traditional fingerprint-based methods.

The paper identifies 39 fluorophores differentially accumulated by wild-type and mutant E. coli strains, serving as surrogates for bacterial membrane transporter assays.

The paper develops an untargeted metabolomics method to measure differences in metabolite uptake and excretion by mammalian cell lines using human serum.