Browse by People

Khemchandani, Yash, O'Hagan, Steve ORCID: 0000-0001-6235-5462, Samanta, Soumitra ORCID: 0000-0003-2200-3061, Swainston, Neil ORCID: 0000-0001-7020-1236, Roberts, Timothy ORCID: 0000-0002-1464-0151, Bollegala, Danushka ORCID: 0000-0003-4476-7003 and Kell, Douglas ORCID: 0000-0001-5838-7963 (2020) DeepGraphMol, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach. J. Cheminformatics, 12 (1). p. 53.

Khemchandani, Yash ORCID: 0000-0001-5645-3509, O'Hagan, Steve ORCID: 0000-0001-6235-5462, Samanta, Soumitra ORCID: 0000-0003-2200-3061, Swainston, Neil ORCID: 0000-0001-7020-1236, Roberts, Timothy ORCID: 0000-0002-1464-0151, Bollegala, Danushka ORCID: 0000-0003-4476-7003 and Kell, Douglas ORCID: 0000-0001-5838-7963 (2020) DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach.

Grixti, Justine M, O'Hagan, Steve, Day, Philip J and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2017) Enhancing Drug Efficacy and Therapeutic Index through Cheminformatics-Based Selection of Small Molecule Binary Weapons That Improve Transporter-Mediated Targeting: A Cytotoxicity System Based on Gemcitabine. FRONTIERS IN PHARMACOLOGY, 8 (MAR). 155-.

O'Hagan, Steve, Muelas, Marina Wright, Day, Philip J, Lundberg, Emma and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2018) GeneGini: Assessment via the Gini Coefficient of Reference “Housekeeping” Genes and Diverse Human Transporter Expression Profiles. Cell Systems, 6 (2). 230-244.E1.

O'Hagan, Steve and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2020) Structural Similarities between Some Common Fluorophores Used in Biology, Marketed Drugs, Endogenous Metabolites, and Natural Products. MARINE DRUGS, 18 (11). E582-.

Samanta, Soumitra ORCID: 0000-0003-2200-3061, O'Hagan, Steve, Swainston, Neil ORCID: 0000-0001-7020-1236, Roberts, Timothy J ORCID: 0000-0002-1464-0151 and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2020) VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder. Molecules, 25 (15). E3446-.

Salcedo-Sora, Jesus Enrique, Jindal, Srijan, O'Hagan, Steve and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2021) A palette of fluorophores that are differentially accumulated by wild- type and mutant strains of Escherichia coli: surrogate ligands for profiling bacterial membrane transporters. MICROBIOLOGY-SGM, 167 (2). 001016-.

Muelas, Marina Wright, Mughal, Farah, O'Hagan, Steve, Day, Philip J and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2019) The role and robustness of the Gini coefficient as an unbiased tool for the selection of Gini genes for normalising expression profiling data. SCIENTIFIC REPORTS, 9 (1). 17960-.

Muelas, Marina Wright, Roberts, Ivayla, Mughal, Farah, O'Hagan, Steve, Day, Philip J and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2020) An untargeted metabolomics strategy to measure differences in metabolite uptake and excretion by mammalian cell lines. METABOLOMICS, 16 (10). 107-.