Open Babel: An open chemical toolbox von O'Boyle, Noel M, Banck, Michael, James, Craig A, Morley, Chris, Vandermeersch, Tim, Hutchison, Geoffrey R

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cclib: A library for package-independent computational chemistry algorithms von O'boyle, Noel M., Tenderholt, Adam L., Langner, Karol M.

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Confab - Systematic generation of diverse low-energy conformers von O'Boyle, Noel M, Vandermeersch, Tim, Flynn, Christopher J, Maguire, Anita R, Hutchison, Geoffrey R

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Editorial overview: Artificial intelligence (AI) methodology in structural biology von Bender, Andreas, de Graaf, Chris, O'Boyle, Noel M.

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Using Matched Molecular Series as a Predictive Tool To Optimize Biological Activity von O’Boyle, Noel M, Boström, Jonas, Sayle, Roger A, Gill, Adrian

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Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential von Peter, Sonja, Siragusa, Lydia, Thomas, Morgan, Palomba, Tommaso, Cross, Simon, O’Boyle, Noel M., Bajusz, Dávid, Ferenczy, György G., Keserű, György M., Bottegoni, Giovanni, Bender, Brian, Chen, Ijen, De Graaf, Chris

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Comparative genomics of the major parasitic worms von Coghlan, Avril, Tyagi, Rahul, Cotton, James A, Holroyd, Nancy, Rosa, Bruce A, Tsai, Isheng Jason, Laetsch, Dominik R, Beech, Robin N, Day, Tim A, Hallsworth-Pepin, Kymberlie, Ke, Huei-Mien, Kuo, Tzu-Hao, Lee, Tracy J, Martin, John, Maizels, Rick M, Mutowo, Prudence, Ozersky, Philip, Parkinson, John, Reid, Adam J, Rawlings, Neil D, Ribeiro, Diogo M, Swapna, Lakshmipuram Seshadri, Stanley, Eleanor, Taylor, David W, Wheeler, Nicolas J, Zamanian, Mostafa, Zhang, Xu, Allan, Fiona, Allen, Judith E, Asano, Kazuhito, Babayan, Simon A, Bah, Germanus, Beasley, Helen, Bennett, Hayley M, Bisset, Stewart A, Castillo, Estela, Cook, Joseph, Cooper, Philip J, Cruz-Bustos, Teresa, Cuéllar, Carmen, Devaney, Eileen, Doyle, Stephen R, Eberhard, Mark L, Emery, Aidan, Eom, Keeseon S, Gilleard, John S, Gordon, Daria, Harcus, Yvonne, Harsha, Bhavana, Hawdon, John M, Hill, Dolores E, Hodgkinson, Jane, Horák, Petr, Howe, Kevin L, Huckvale, Thomas, Kalbe, Martin, Kaur, Gaganjot, Kikuchi, Taisei, Koutsovoulos, Georgios, Kumar, Sujai, Leach, Andrew R, Lomax, Jane, Makepeace, Benjamin, Matthews, Jacqueline B, Muro, Antonio, O'Boyle, Noel Michael, Olson, Peter D, Osuna, Antonio, Partono, Felix, Pfarr, Kenneth, Rinaldi, Gabriel, onda, Pilar, Rollinson, David, Samblas, Mercedes Gomez, Sato, Hiroshi, Schnyder, Manuela, Scholz, Tomáš, Shafie, Myriam, Tanya, Vincent N, Toledo, Rafael, Tracey, Alan, Urban, Joseph F, Wang, Lian-Chen, Zarlenga, Dante, Blaxter, Mark L, Mitreva, Makedonka, Berriman, Matthew

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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI von O’Boyle, Noel M

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Random Forest Models To Predict Aqueous Solubility von Palmer, David S, O'Boyle, Noel M, Glen, Robert C, Mitchell, John B. O

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Comparing structural fingerprints using a literature-based similarity benchmark von O’Boyle, Noel M., Sayle, Roger A.

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Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall von Lowe, Daniel M, O'Boyle, Noel M, Sayle, Roger A

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Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study von Thomas, Morgan, Smith, Robert T., O’Boyle, Noel M., de Graaf, Chris, Bender, Andreas

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Computational Design and Selection of Optimal Organic Photovoltaic Materials von O’Boyle, Noel M, Campbell, Casey M, Hutchison, Geoffrey R

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Curcumin-induced degradation of PKCδ is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats von Conboy, Lisa, Foley, Andrew G., O’Boyle, Noel M., Lawlor, Marie, Gallagher, Helen C., Murphy, Keith J., Regan, Ciaran M.

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Identification of anti-schistosomal, anthelmintic and anti-parasitic compounds curated and text-mined from the scientific literature von Coghlan, Avril, Padalino, Gilda, O'Boyle, Noel M., Hoffmann, Karl F., Berriman, Matthew

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Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems von Browne, Wesley R, O'Boyle, Noel M, McGarvey, John J, Vos, Johannes G

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Utilizing Sulfoxide···Iodine Halogen Bonding for Cocrystallization von Eccles, Kevin S, Morrison, Robin E, Stokes, Stephen P, O’Mahony, Graham E, Hayes, John A, Kelly, Dawn M, O’Boyle, Noel M, Fábián, László, Moynihan, Humphrey A, Maguire, Anita R, Lawrence, Simon E

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Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation von Thomas, Morgan, O’Boyle, Noel M., Bender, Andreas, de Graaf, Chris

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Updates to the Symbol Nomenclature for Glycans guidelines von Neelamegham, Sriram, Aoki-Kinoshita, Kiyoko, Bolton, Evan, Frank, Martin, Lisacek, Frederique, Lütteke, Thomas, O'Boyle, Noel, Packer, Nicolle H, Stanley, Pamela, Toukach, Philip, Varki, Ajit, Woods, Robert J

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MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design von Thomas, Morgan, O’Boyle, Noel M., Bender, Andreas, De Graaf, Chris

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