Browse by People

Kell, Douglas B ORCID: 0000-0001-5838-7963, Samanta, Soumitra and Swainston, Neil ORCID: 0000-0001-7020-1236 (2020) Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently. BIOCHEMICAL JOURNAL, 477 (23). pp. 4559-4580.

Khemchandani, Yash, O’Hagan, Stephen, Samanta, Soumitra, Swainston, Neil, Roberts, Timothy, 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.

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. p. 53.

Khemchandani, Yash, O'Hagan, Stephen, Samanta, Soumitra, Swainston, Neil ORCID: 0000-0001-7020-1236, Roberts, Timothy J, Bollegala, Danushka ORCID: 0000-0003-4476-7003 and Kell, Douglas B 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. Journal of Cheminformatics, 12 (1). 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.

Range, Jan, Halupczok, Colin, Lohmann, Jens, Swainston, Neil ORCID: 0000-0001-7020-1236, Kettner, Carsten, Bergmann, Frank T, Weidemann, Andreas, Wittig, Ulrike, Schnell, Santiago and Pleiss, Jurgen (2021) EnzymeML-a data exchange format for biocatalysis and enzymology. FEBS JOURNAL, 289 (19). pp. 5864-5874.

Currin, Andrew, Kwok, Jane, Sadler, Joanna C, Bell, Elizabeth L, Swainston, Neil ORCID: 0000-0001-7020-1236, Ababi, Maria, Day, Philip, Turner, Nicholas J and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2019) GeneORator: An Effective Strategy for Navigating Protein Sequence Space More Efficiently through Boolean OR-Type DNA Libraries. ACS SYNTHETIC BIOLOGY, 8 (6). pp. 1371-1378.

Shrivastava, Aditya Divyakant, Swainston, Neil, Samanta, Soumitra, Roberts, Ivayla, Wright Muelas, Marina ORCID: 0000-0002-4775-4358 and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2021) MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra. BIOMOLECULES, 11 (12). 1793-.

Collapse authors list.
Robinson, Christopher J, Carbonell, Pablo, Jervis, Adrian J, Yan, Cunyu, Hollywood, Katherine A, Dunstan, Mark S, Currin, Andrew, Swainston, Neil ORCID: 0000-0001-7020-1236, Spiess, Reynard, Taylor, Sandra et al (show 13 more authors) , Mulherin, Paul, Parker, Steven, Rowe, William, Matthews, Nicholas E, Malone, Kirk J, Le Feuvre, Rosalind, Shapira, Philip, Barran, Perdita, Turner, Nicholas J, Micklefield, Jason, Breitling, Rainer, Takano, Eriko and Scrutton, Nigel S (2020) Rapid prototyping of microbial production strains for the biomanufacture of potential materials monomers. METABOLIC ENGINEERING, 60. pp. 168-182.

Collapse authors list.
Keating, Sarah M, Waltemath, Dagmar, Koenig, Matthias, Zhang, Fengkai, Draeger, Andreas, Chaouiya, Claudine, Bergmann, Frank T, Finney, Andrew, Gillespie, Colin S, Helikar, Tomas et al (show 42 more authors) , Hoops, Stefan, Malik-Sheriff, Rahuman S, Moodie, Stuart L, Moraru, Ion I, Myers, Chris J, Naldi, Aurelien, Olivier, Brett G, Sahle, Sven, Schaff, James C, Smith, Lucian P, Swat, Maciej J, Thieffry, Denis, Watanabe, Leandro, Wilkinson, Darren J, Blinov, Michael L, Begley, Kimberly, Faeder, James R, Gomez, Harold F, Hamm, Thomas M, Inagaki, Yuichiro, Liebermeister, Wolfram, Lister, Allyson L, Lucio, Daniel, Mjolsness, Eric, Proctor, Carole J, Raman, Karthik, Rodriguez, Nicolas, Shaffer, Clifford A, Shapiro, Bruce E, Stelling, Joerg, Swainston, Neil ORCID: 0000-0001-7020-1236, Tanimura, Naoki, Wagner, John, Meier-Schellersheim, Martin, Sauro, Herbert M, Palsson, Bernhard, Bolouri, Hamid, Kitano, Hiroaki, Funahashi, Akira, Hermjakob, Henning, Doyle, John C and Hucka, Michael (2020) SBML Level 3: an extensible format for the exchange and reuse of biological models. MOLECULAR SYSTEMS BIOLOGY, 16 (8). e9110-.

Sadler, Joanna C, Swainston, Neil, Dunstan, Mark S, Currin, Andrew and Kell, Douglas B ORCID: 0000-0001-5838-7963 (2022) SpeedyGenesXL: an Automated, High-Throughput Platform for the Preparation of Bespoke Ultralarge Variant Libraries for Directed Evolution. Methods in molecular biology (Clifton, N.J.), 2461. pp. 67-83.

Yeoh, Jing Wui, Swainston, Neil ORCID: 0000-0001-7020-1236, Vegh, Peter, Zulkower, Valentin, Carbonell, Pablo, Holowko, Maciej B, Peddinti, Gopal and Poh, Chueh Loo (2021) SynBiopython: an open-source software library for <i>Synthetic Biology</i>. SYNTHETIC BIOLOGY, 6 (1).

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-.

Samanta, Soumitra, O’Hagan, Steve, Swainston, Neil, Roberts, Timothy and Kell, Douglas ORCID: 0000-0001-5838-7963 (2020) VAE-Sim: a novel molecular similarity measure based on a variational autoencoder.

Collapse authors list.
Carbonell, Pablo, Jervis, Adrian J, Robinson, Christopher J, Yan, Cunyu, Dunstan, Mark, Swainston, Neil ORCID: 0000-0001-7020-1236, Vinaixa, Maria, Hollywood, Katherine A, Currin, Andrew, Rattray, Nicholas JW et al (show 19 more authors) , Taylor, Sandra, Spiess, Reynard, Sung, Rehana, Williams, Alan R, Fellows, Donal, Stanford, Natalie J, Mulherin, Paul, Le Feuvre, Rosalind, Barran, Perdita, Goodacre, Royston ORCID: 0000-0003-2230-645X, Turner, Nicholas J, Goble, Carole, Chen, George Guoqiang, Kell, Douglas B ORCID: 0000-0001-5838-7963, Micklefield, Jason, Breitling, Rainer, Takano, Eriko, Faulon, Jean-Loup and Scrutton, Nigel S (2018) An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals. COMMUNICATIONS BIOLOGY, 1 (1). 66-.

Collapse authors list.
Swainston, Neil ORCID: 0000-0001-7020-1236, Batista-Navarro, Riza, Carbonell, Pablo, Dobson, Paul D, Dunstan, Mark, Jervis, Adrian J, Vinaixa, Maria, Williams, Alan R, Ananiadou, Sophia, Faulon, Jean-Loup et al (show 4 more authors) , Mendes, Pedro, Kell, Douglas B ORCID: 0000-0001-5838-7963, Scrutton, Nigel S and Breitling, Rainer (2017) biochem4j: Integrated and extensible biochemical knowledge through graph databases. PLOS ONE, 12 (7). e0179130-.