The ChEMBL database in 2017 von Gaulton, Anna, Hersey, Anne, Nowotka, Michał, Bento, A Patrícia, Chambers, Jon, Mendez, David, Mutowo, Prudence, Atkinson, Francis, Bellis, Louisa J, Cibrián-Uhalte, Elena, Davies, Mark, Dedman, Nathan, Karlsson, Anneli, Magariños, María Paula, Overington, John P, Papadatos, George, Smit, Ines, Leach, Andrew R

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ChEMBL: towards direct deposition of bioassay data von Mendez, David, Gaulton, Anna, Bento, A Patrícia, Chambers, Jon, De Veij, Marleen, Félix, Eloy, Magariños, María Paula, Mosquera, Juan F, Mutowo, Prudence, Nowotka, Michał, Gordillo-Marañón, María, Hunter, Fiona, Junco, Laura, Mugumbate, Grace, Rodriguez-Lopez, Milagros, Atkinson, Francis, Bosc, Nicolas, Radoux, Chris J, Segura-Cabrera, Aldo, Hersey, Anne, Leach, Andrew R

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An open source chemical structure curation pipeline using RDKit von Bento, A. Patrícia, Hersey, Anne, Félix, Eloy, Landrum, Greg, Gaulton, Anna, Atkinson, Francis, Bellis, Louisa J., De Veij, Marleen, Leach, Andrew R.

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The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods von Zdrazil, Barbara, Felix, Eloy, Hunter, Fiona, Manners, Emma J, Blackshaw, James, Corbett, Sybilla, de Veij, Marleen, Ioannidis, Harris, Lopez, David Mendez, Mosquera, Juan F, Magarinos, Maria Paula, Bosc, Nicolas, Arcila, Ricardo, Kizilören, Tevfik, Gaulton, Anna, Bento, A Patrícia, Adasme, Melissa F, Monecke, Peter, Landrum, Gregory A, Leach, Andrew R

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The ChEMBL bioactivity database: an update von Bento, A Patrícia, Gaulton, Anna, Hersey, Anne, Bellis, Louisa J, Chambers, Jon, Davies, Mark, Krüger, Felix A, Light, Yvonne, Mak, Lora, McGlinchey, Shaun, Nowotka, Michal, Papadatos, George, Santos, Rita, Overington, John P

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Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn Drugs von Hunter, Fiona M.I, Bento, A. Patrícia, Bosc, Nicolas, Gaulton, Anna, Hersey, Anne, Leach, Andrew R

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A comprehensive map of molecular drug targets von Santos, Rita, Ursu, Oleg, Gaulton, Anna, Bento, A. Patrícia, Donadi, Ramesh S., Bologa, Cristian G., Karlsson, Anneli, Al-Lazikani, Bissan, Hersey, Anne, Oprea, Tudor I., Overington, John P.

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Genome-wide association analysis and Mendelian randomization proteomics identify drug targets for heart failure von Rasooly, Danielle, Peloso, Gina M., Pereira, Alexandre C., Dashti, Hesam, Giambartolomei, Claudia, Wheeler, Eleanor, Aung, Nay, Ferolito, Brian R., Pietzner, Maik, Farber-Eger, Eric H., Wells, Quinn Stanton, Kosik, Nicole M., Gaziano, Liam, Posner, Daniel C., Bento, A. Patrícia, Hui, Qin, Liu, Chang, Aragam, Krishna, Wang, Zeyuan, Charest, Brian, Huffman, Jennifer E., Wilson, Peter W. F., Phillips, Lawrence S., Whittaker, John, Munroe, Patricia B., Petersen, Steffen E., Cho, Kelly, Leach, Andrew R., Magariños, María Paula, Gaziano, John Michael, Langenberg, Claudia, Sun, Yan V., Joseph, Jacob, Casas, Juan P.

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Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier von Bento, A. Patrícia, Bickelhaupt, F. Matthias

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Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si) von Bento, A. Patrícia, Solà, Miquel, Bickelhaupt, F. Matthias

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A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL von Mutowo, Prudence, Bento, A Patrícia, Dedman, Nathan, Gaulton, Anna, Hersey, Anne, Lomax, Jane, Overington, John P

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E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study von Bento, A. Patrícia, Solà, Miquel, Bickelhaupt, F. Matthias

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Linking rare and common disease: mapping clinical disease-phenotypes to ontologies in therapeutic target validation von Sarntivijai, Sirarat, Vasant, Drashtti, Jupp, Simon, Saunders, Gary, Bento, A Patrícia, Gonzalez, Daniel, Betts, Joanna, Hasan, Samiul, Koscielny, Gautier, Dunham, Ian, Parkinson, Helen, Malone, James

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Chemical databases: curation or integration by user-defined equivalence? von Hersey, Anne, Chambers, Jon, Bellis, Louisa, Patrícia Bento, A., Gaulton, Anna, Overington, John P.

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Nucleophilicity and leaving-group ability in frontside and backside S(N)2 reactions von Bento, A Patrícia, Bickelhaupt, F Matthias

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Actionable druggable genome-wide Mendelian randomization identifies repurposing opportunities for COVID-19 von Gaziano, Liam, Giambartolomei, Claudia, Pereira, Alexandre C., Gaulton, Anna, Posner, Daniel C., Swanson, Sonja A., Ho, Yuk-Lam, Iyengar, Sudha K., Kosik, Nicole M., Vujkovic, Marijana, Gagnon, David R., Bento, A. Patrícia, Barrio-Hernandez, Inigo, Rönnblom, Lars, Hagberg, Niklas, Lundtoft, Christian, Langenberg, Claudia, Pietzner, Maik, Valentine, Dennis, Gustincich, Stefano, Tartaglia, Gian Gaetano, Allara, Elias, Surendran, Praveen, Burgess, Stephen, Zhao, Jing Hua, Peters, James E., Prins, Bram P., Angelantonio, Emanuele Di, Devineni, Poornima, Shi, Yunling, Lynch, Kristine E., DuVall, Scott L., Garcon, Helene, Thomann, Lauren O., Zhou, Jin J., Gorman, Bryan R., Huffman, Jennifer E., O’Donnell, Christopher J., Tsao, Philip S., Beckham, Jean C., Pyarajan, Saiju, Muralidhar, Sumitra, Huang, Grant D., Ramoni, Rachel, Beltrao, Pedro, Danesh, John, Hung, Adriana M., Chang, Kyong-Mi, Sun, Yan V., Joseph, Jacob, Leach, Andrew R., Edwards, Todd L., Cho, Kelly, Gaziano, J. Michael, Butterworth, Adam S., Casas, Juan P.

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A large-scale crop protection bioassay data set von Gaulton, Anna, Kale, Namrata, van Westen, Gerard J. P., Bellis, Louisa J., Bento, A. Patrícia, Davies, Mark, Hersey, Anne, Papadatos, George, Forster, Mark, Wege, Philip, Overington, John P.

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Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation von Abad-Zapatero, Cele, Perišić, Ognjen, Wass, John, Bento, A. Patrícia, Overington, John, Al-Lazikani, Bissan, Johnson, Michael E.

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Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions von Bento, A. Patrícia, Bickelhaupt, F. Matthias

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Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence von Bento, A. Patrícia, Bickelhaupt, F. Matthias

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