Cheminformatics and computational chemistry in lead optimisation

por Leach, Andrew R
Publicado 2011

Influence of HLA Class II Polymorphism on Predicted Cellular Immunity Against SARS-CoV-2 at the Population and Individual Level

por Copley, Hannah C., Gragert, Loren, Leach, Andrew R., Kosmoliaptsis, Vasilis
Publicado 2021

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

por Bosc, Nicolas, Atkinson, Francis, Felix, Eloy, Gaulton, Anna, Hersey, Anne, Leach, Andrew R.
Publicado 2019

Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”

por Bosc, Nicolas, Atkinson, Francis, Félix, Eloy, Gaulton, Anna, Hersey, Anne, Leach, Andrew R.
Publicado 2019

Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn Drugs

por Hunter, Fiona M.I., Bento, A. Patrícia, Bosc, Nicolas, Gaulton, Anna, Hersey, Anne, Leach, Andrew R.
Publicado 2021

Illuminating the druggable genome through patent bioactivity data

por Magariños, Maria P., Gaulton, Anna, Félix, Eloy, Kiziloren, Tevfik, Arcila, Ricardo, Oprea, Tudor I., Leach, Andrew R.
Publicado 2023

A large-scale dataset of in vivo pharmacology assay results

por Hunter, Fiona M. I., L. Atkinson, Francis, Bento, A. Patrícia, Bosc, Nicolas, Gaulton, Anna, Hersey, Anne, Leach, Andrew R.
Publicado 2018

Target-based evaluation of ‘drug-like’ properties and ligand efficiencies

por Leeson, Paul D., Bento, A. Patricia, Gaulton, Anna, Hersey, Anne, Manners, Emma J., Radoux, Chris J., Leach, Andrew R.
Publicado 2021

An open source chemical structure curation pipeline using RDKit

por Bento, A. Patrícia, Hersey, Anne, Félix, Eloy, Landrum, Greg, Gaulton, Anna, Atkinson, Francis, Bellis, Louisa J., De Veij, Marleen, Leach, Andrew R.
Publicado 2020

MAIP: a web service for predicting blood‐stage malaria inhibitors

por Bosc, Nicolas, Felix, Eloy, Arcila, Ricardo, Mendez, David, Saunders, Martin R., Green, Darren V. S., Ochoada, Jason, Shelat, Anang A., Martin, Eric J., Iyer, Preeti, Engkvist, Ola, Verras, Andreas, Duffy, James, Burrows, Jeremy, Gardner, J. Mark F., Leach, Andrew R.
Publicado 2021

Integrative GWAS and co-localisation analysis suggests novel genes associated with age-related multimorbidity

por West, Clare E., Karim, Mohd, Falaguera, Maria J., Speidel, Leo, Green, Charlotte J., Logie, Lisa, Schwartzentruber, Jeremy, Ochoa, David, Lord, Janet M., Ferguson, Michael A. J., Bountra, Chas, Wilkinson, Graeme F., Vaughan, Beverley, Leach, Andrew R., Dunham, Ian, Marsden, Brian D.
Publicado 2023

The ChEMBL database in 2017

por 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.
Publicado 2017

ChEMBL: towards direct deposition of bioassay data

por 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
Publicado 2019

Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions

por Tang, Jing, Tanoli, Zia-ur-Rehman, Ravikumar, Balaguru, Alam, Zaid, Rebane, Anni, Vähä-Koskela, Markus, Peddinti, Gopal, van Adrichem, Arjan J., Wakkinen, Janica, Jaiswal, Alok, Karjalainen, Ella, Gautam, Prson, He, Liye, Parri, Elina, Khan, Suleiman, Gupta, Abhishekh, Ali, Mehreen, Yetukuri, Laxman, Gustavsson, Anna-Lena, Seashore-Ludlow, Brinton, Hersey, Anne, Leach, Andrew R., Overington, John P., Repasky, Gretchen, Wennerberg, Krister, Aittokallio, Tero
Publicado 2018

Drug mechanism‐of‐action discovery through the integration of pharmacological and CRISPR screens

por Gonçalves, Emanuel, Segura‐Cabrera, Aldo, Pacini, Clare, Picco, Gabriele, Behan, Fiona M, Jaaks, Patricia, Coker, Elizabeth A, van der Meer, Donny, Barthorpe, Andrew, Lightfoot, Howard, Mironenko, Tatiana, Beck, Alexandra, Richardson, Laura, Yang, Wanjuan, Lleshi, Ermira, Hall, James, Tolley, Charlotte, Hall, Caitlin, Mali, Iman, Thomas, Frances, Morris, James, Leach, Andrew R, Lynch, James T, Sidders, Ben, Crafter, Claire, Iorio, Francesco, Fawell, Stephen, Garnett, Mathew J
Publicado 2020

Genome-wide association analysis and Mendelian randomization proteomics identify drug targets for heart failure

por 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.
Publicado 2023

Actionable druggable genome-wide Mendelian randomization identifies repurposing opportunities for COVID-19

por 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, Di Angelantonio, Emanuele, 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
Publicado 2021

Target 2035 – update on the quest for a probe for every protein

por Müller, Susanne, Ackloo, Suzanne, Al Chawaf, Arij, Al-Lazikani, Bissan, Antolin, Albert, Baell, Jonathan B., Beck, Hartmut, Beedie, Shaunna, Betz, Ulrich A. K., Bezerra, Gustavo Arruda, Brennan, Paul E., Brown, David, Brown, Peter J., Bullock, Alex N., Carter, Adrian J., Chaikuad, Apirat, Chaineau, Mathilde, Ciulli, Alessio, Collins, Ian, Dreher, Jan, Drewry, David, Edfeldt, Kristina, Edwards, Aled M., Egner, Ursula, Frye, Stephen V., Fuchs, Stephen M., Hall, Matthew D., Hartung, Ingo V., Hillisch, Alexander, Hitchcock, Stephen H., Homan, Evert, Kannan, Natarajan, Kiefer, James R., Knapp, Stefan, Kostic, Milka, Kubicek, Stefan, Leach, Andrew R., Lindemann, Sven, Marsden, Brian D., Matsui, Hisanori, Meier, Jordan L., Merk, Daniel, Michel, Maurice, Morgan, Maxwell R., Mueller-Fahrnow, Anke, Owen, Dafydd R., Perry, Benjamin G., Rosenberg, Saul H., Saikatendu, Kumar Singh, Schapira, Matthieu, Scholten, Cora, Sharma, Sujata, Simeonov, Anton, Sundström, Michael, Superti-Furga, Giulio, Todd, Matthew H., Tredup, Claudia, Vedadi, Masoud, von Delft, Frank, Willson, Timothy M., Winter, Georg E., Workman, Paul, Arrowsmith, Cheryl H.
Publicado 2021

The Global Phosphorylation Landscape of SARS-CoV-2 Infection

por Bouhaddou, Mehdi, Memon, Danish, Meyer, Bjoern, White, Kris M., Rezelj, Veronica V., Correa Marrero, Miguel, Polacco, Benjamin J., Melnyk, James E., Ulferts, Svenja, Kaake, Robyn M., Batra, Jyoti, Richards, Alicia L., Stevenson, Erica, Gordon, David E., Rojc, Ajda, Obernier, Kirsten, Fabius, Jacqueline M., Soucheray, Margaret, Miorin, Lisa, Moreno, Elena, Koh, Cassandra, Tran, Quang Dinh, Hardy, Alexandra, Robinot, Rémy, Vallet, Thomas, Nilsson-Payant, Benjamin E., Hernandez-Armenta, Claudia, Dunham, Alistair, Weigang, Sebastian, Knerr, Julian, Modak, Maya, Quintero, Diego, Zhou, Yuan, Dugourd, Aurelien, Valdeolivas, Alberto, Patil, Trupti, Li, Qiongyu, Hüttenhain, Ruth, Cakir, Merve, Muralidharan, Monita, Kim, Minkyu, Jang, Gwendolyn, Tutuncuoglu, Beril, Hiatt, Joseph, Guo, Jeffrey Z., Xu, Jiewei, Bouhaddou, Sophia, Mathy, Christopher J.P., Gaulton, Anna, Manners, Emma J., Félix, Eloy, Shi, Ying, Goff, Marisa, Lim, Jean K., McBride, Timothy, O’Neal, Michael C., Cai, Yiming, Chang, Jason C.J., Broadhurst, David J., Klippsten, Saker, De wit, Emmie, Leach, Andrew R., Kortemme, Tanja, Shoichet, Brian, Ott, Melanie, Saez-Rodriguez, Julio, tenOever, Benjamin R., Mullins, R. Dyche, Fischer, Elizabeth R., Kochs, Georg, Grosse, Robert, García-Sastre, Adolfo, Vignuzzi, Marco, Johnson, Jeffery R., Shokat, Kevan M., Swaney, Danielle L., Beltrao, Pedro, Krogan, Nevan J.
Publicado 2020