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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-.