AI is a viable alternative to high throughput screening: a 318-target study

• Main Authors: Wallach, Izhar, Bernard, Denzil, Nguyen, Kong, Ho, Gregory, Morrison, Adrian, Stecula, Adrian, Rosnik, Andreana, O’Sullivan, Ann Marie, Davtyan, Aram, Samudio, Ben, Thomas, Bill, Worley, Brad, Butler, Brittany, Laggner, Christian, Thayer, Desiree, Moharreri, Ehsan, Friedland, Greg, Truong, Ha, van den Bedem, Henry, Ng, Ho Leung, Stafford, Kate, Sarangapani, Krishna, Giesler, Kyle, Ngo, Lien, Mysinger, Michael, Ahmed, Mostafa, Anthis, Nicholas J., Henriksen, Niel, Gniewek, Pawel, Eckert, Sam, de Oliveira, Saulo, Suterwala, Shabbir, PrasadPrasad, Srimukh Veccham Krishna, Shek, Stefani, Contreras, Stephanie, Hare, Stephanie, Palazzo, Teresa, O’Brien, Terrence E., Van Grack, Tessa, Williams, Tiffany, Chern, Ting-Rong, Kenyon, Victor, Lee, Andreia H., Cann, Andrew B., Bergman, Bastiaan, Anderson, Brandon M., Cox, Bryan D., Warrington, Jeffrey M., Sorenson, Jon M., Goldenberg, Joshua M., Young, Matthew A., DeHaan, Nicholas, Pemberton, Ryan P., Schroedl, Stefan, Abramyan, Tigran M., Gupta, Tushita, Mysore, Venkatesh, Presser, Adam G., Ferrando, Adolfo A., Andricopulo, Adriano D., Ghosh, Agnidipta, Ayachi, Aicha Gharbi, Mushtaq, Aisha, Shaqra, Ala M., Toh, Alan Kie Leong, Smrcka, Alan V., Ciccia, Alberto, de Oliveira, Aldo Sena, Sverzhinsky, Aleksandr, de Sousa, Alessandra Mara, Agoulnik, Alexander I., Kushnir, Alexander, Freiberg, Alexander N., Statsyuk, Alexander V., Gingras, Alexandre R., Degterev, Alexei, Tomilov, Alexey, Vrielink, Alice, Garaeva, Alisa A., Bryant-Friedrich, Amanda, Caflisch, Amedeo, Patel, Amit K., Rangarajan, Amith Vikram, Matheeussen, An, Battistoni, Andrea, Caporali, Andrea, Chini, Andrea, Ilari, Andrea, Mattevi, Andrea, Foote, Andrea Talbot, Trabocchi, Andrea, Stahl, Andreas, Herr, Andrew B., Berti, Andrew, Freywald, Andrew, Reidenbach, Andrew G., Lam, Andrew, Cuddihy, Andrew R., White, Andrew, Taglialatela, Angelo
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2024
• Subjects: Medicine, Health and Life Sciences; High throughput screening; AI
• Online Access: https://hdl.handle.net/10356/179577
• Institution: Nanyang Technological University

High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that...