Computational Methods in Drug Discovery

Displaying 1 - 26 of 26CSV
Liu, H., Zask, A., Forouhar, F., Iketani, S., Williams, A., Vaz, D. R., Habashi, D., Choi, K., Resnick, S. J., Hong, S. J., Lovett, D. H., Bai, T., Chavez, A., Ho, D. D., & Stockwell, B. R. (2025). Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening. Nature Communications, 16(1). https://doi.org/10.1038/s41467-024-55421-5
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Bestgen, B., Jones, S., Thathy, V., Kuemmerle, A., Barcelo, C., Haouala, A., Gossen, D., Marx, M. W., Di Resta, I., Szramowska, M., Webster, R. A., Llewellyn, S., Ritacco, D. A., Yeo, T., Leroy, D., Barber, B. E., Fidock, D. A., Griffin, P., Lickliter, J., & Chalon, S. (2024). Safety, tolerability, pharmacokinetics, and antimalarial activity of MMV533: a phase 1a first-in-human, randomised, ascending dose and food effect study, and a phase 1b Plasmodium falciparum volunteer infection study. The Lancet Infectious Diseases. https://doi.org/10.1016/s1473-3099(24)00664-9
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Charisis, S., Ntanasi, E., Mamalaki, E., Skaperda, Z., de la Colina, A. N., Kouretas, D., & Scarmeas, N. (2024). Association of Blood Redox Markers with Alzheimer Disease Biomarkers and Cognitive Performance. Alzheimer’s & Dementia, 20(S2). Portico. https://doi.org/10.1002/alz.085708
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Arbeev, K., Bagley, O., Ukraintseva, S., Cosentino, S., Kulminski, A., Stallard, E., & Yashin, A. (2024). AGE TRAJECTORIES OF LYSOPHOSPHATIDYLCHOLINES IN RELATION TO ALZHEIMER’S DISEASE: FINDINGS FROM LLFS. Innovation in Aging, 8(Supplement_1), 10–10. https://doi.org/10.1093/geroni/igae098.0029
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Siemers, E. R., Evans, E. E., Fisher, T. L., Boise, M., Foster, A., Leonard, J. E., Mishra, V., Mallow, C. L., Porsteinsson, A. P., Turner, R. S., Bond, W., Huffaker, J., Farlow, M. R., Honig, L. S., Sheldon, E., Townley, R. A., Winner, P., Norton, J., Holub, R., … Zauderer, M. (2024). Results of SIGNAL‐AD, a randomized, phase 1b/2 trial to evaluate safety and efficacy of targeting reactive astrocytes with pepinemab, SEMA4D blocking antibody, in people with mild Alzheimer’s dementia. Alzheimer’s & Dementia, 20(S2). Portico. https://doi.org/10.1002/alz.092538
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Brettell, S. B., Janha, O., Begen, A., Cann, G., Sharma, S., Olaniyan, N., Yelland, T., Hole, A. J., Alam, B., Mayville, E., Gillespie, R., Capper, M., Fidock, D. A., Milligan, G., Clarke, D. J., Tobin, A. B., & Jamieson, A. G. (2024). Targeting PfCLK3 with Covalent Inhibitors: A Novel Strategy for Malaria Treatment. Journal of Medicinal Chemistry, 67(21), 18895–18910. https://doi.org/10.1021/acs.jmedchem.4c01300
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Awalt, J. K., Su, W., Nguyen, W., Loi, K., Jarman, K. E., Penington, J. S., Ramesh, S., Fairhurst, K. J., Yeo, T., Park, H., Uhlemann, A.-C., Chandra Maity, B., De, N., Mukherjee, P., Chakraborty, A., Churchyard, A., Famodimu, M. T., Delves, M. J., Baum, J., … Sleebs, B. E. (2024). Exploration and characterization of the antimalarial activity of cyclopropyl carboxamides that target the mitochondrial protein, cytochrome b. European Journal of Medicinal Chemistry, 280, 116921. https://doi.org/10.1016/j.ejmech.2024.116921
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Rosenberger, G., Li, W., Turunen, M., He, J., Subramaniam, P. S., Pampou, S., Griffin, A. T., Karan, C., Kerwin, P., Murray, D., Honig, B., Liu, Y., & Califano, A. (2024). Network-based elucidation of colon cancer drug resistance mechanisms by phosphoproteomic time-series analysis. Nature Communications, 15(1). https://doi.org/10.1038/s41467-024-47957-3
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Wallach, I., Bernard, D., Nguyen, K., Ho, G., Morrison, A., Stecula, A., Rosnik, A., O’Sullivan, A. M., Davtyan, A., Samudio, B., Thomas, B., Worley, B., Butler, B., Laggner, C., Thayer, D., Moharreri, E., Friedland, G., Truong, H., … Heifets, A. (2024). AI is a viable alternative to high throughput screening: a 318-target study. Scientific Reports, 14(1). https://doi.org/10.1038/s41598-024-54655-z
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Longhi (on Behalf Of), S., Mauer, M., Berk, J., Hanna, M., Gillmore, J., Vellosa–schwartzmann, P., Lairez, O., Hatano, M., Cho, H., Van Der Meer, P., White, M., Yureneva, E., Sweetser, M., Jay, P., Vest, J., & Fontana, M. (2024). PRIMARY RESULTS FROM APOLLO–B OPEN–LABEL EXTENSION STUDY OF PATISIRAN IN PATIENTS WITH TRANSTHYRETIN CARDIAC AMYLOIDOSIS. European Heart Journal Supplements, 26(Supplement_2), ii1–ii1. https://doi.org/10.1093/eurheartjsupp/suae036.002
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Nguyen, W., Boulet, C., Dans, M. G., Loi, K., Jarman, K. E., Watson, G. M., Tham, W.-H., Fairhurst, K. J., Yeo, T., Fidock, D. A., Wittlin, S., Chowdury, M., de Koning-Ward, T. F., Chen, G., Yan, D., Charman, S. A., Baud, D., Brand, S., Jackson, P. F., … Sleebs, B. E. (2024). Activity refinement of aryl amino acetamides that target the P. falciparum STAR-related lipid transfer 1 protein. European Journal of Medicinal Chemistry, 270, 116354. https://doi.org/10.1016/j.ejmech.2024.116354
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Rosenthal, P. J., Asua, V., Bailey, J. A., Conrad, M. D., Ishengoma, D. S., Kamya, M. R., Rasmussen, C., Tadesse, F. G., Uwimana, A., & Fidock, D. A. (2024). The emergence of artemisinin partial resistance in Africa: how do we respond? The Lancet Infectious Diseases. https://doi.org/10.1016/s1473-3099(24)00141-5
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Wang, Y., Tinsley, B., Spolitu, S., Zadroga, J. A., Agarwal, H., Sarecha, A. K., & Ozcan, L. (2024). Geranylgeranyl isoprenoids and hepatic Rap1a regulate basal and statin-induced expression of PCSK9. Journal of Lipid Research, 65(3), 100515. https://doi.org/10.1016/j.jlr.2024.100515
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Chunarkar-Patil, P., Kaleem, M., Mishra, R., Ray, S., Ahmad, A., Verma, D., Bhayye, S., Dubey, R., Singh, H., & Kumar, S. (2024). Anticancer Drug Discovery Based on Natural Products: From Computational Approaches to Clinical Studies. Biomedicines, 12(1), 201. https://doi.org/10.3390/biomedicines12010201
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Stadler, E., Maiga, M., Friedrich, L., Thathy, V., Demarta-Gatsi, C., Dara, A., Sogore, F., Striepen, J., Oeuvray, C., Djimdé, A. A., Lee, M. C. S., Dembélé, L., Fidock, D. A., Khoury, D. S., & Spangenberg, T. (2023). Propensity of selecting mutant parasites for the antimalarial drug cabamiquine. Nature Communications, 14(1). https://doi.org/10.1038/s41467-023-40974-8
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Mok, S., Yeo, T., Hong, D., Shears, M. J., Ross, L. S., Ward, K. E., Dhingra, S. K., Kanai, M., Bridgford, J. L., Tripathi, A. K., Mlambo, G., Burkhard, A. Y., Ansbro, M. R., Fairhurst, K. J., Gil-Iturbe, E., Park, H., Rozenberg, F. D., Kim, J., Mancia, F., … Fidock, D. A. (2023). Mapping the genomic landscape of multidrug resistance in Plasmodium falciparum and its impact on parasite fitness. Science Advances, 9(45). https://doi.org/10.1126/sciadv.adi2364
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Biran, N., Dhakal, B., Niesvizky, R., Lentzsch, S., McKay, J. T., Vesole, D. H., Nooka, A. K., Paul, B., Hari, P. N., Stork-Sloots, L., D’Ambrosi, S., Kuiper, R., van Vliet, M., Siegel, D. S., Usmani, S. Z., & van Rhee, F. (2023). Unveiling the Discrepancy in Multiple Myeloma Risk Classification between Clinical Practice and SKY92 Test and the Impact on Survival. Blood, 142(Supplement 1), 2013–2013. https://doi.org/10.1182/blood-2023-181905
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Kim, S., Carvajal, R., Kim, M., & Yang, H. W. (2023). Kinetics of RTK activation determine ERK reactivation and resistance to dual BRAF/MEK inhibition in melanoma. Cell Reports, 42(6), 112570. https://doi.org/10.1016/j.celrep.2023.112570
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Laise, P., Stanifer, M. L., Bosker, G., Sun, X., Triana, S., Doldan, P., La Manna, F., De Menna, M., Realubit, R. B., Pampou, S., Karan, C., Alexandrov, T., Kruithof-de Julio, M., Califano, A., Boulant, S., & Alvarez, M. J. (2022). A model for network-based identification and pharmacological targeting of aberrant, replication-permissive transcriptional programs induced by viral infection. Communications Biology, 5(1). https://doi.org/10.1038/s42003-022-03663-8
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Liu, H., Iketani, S., Zask, A., Khanizeman, N., Bednarova, E., Forouhar, F., Fowler, B., Hong, S. J., Mohri, H., Nair, M. S., Huang, Y., Tay, N. E. S., Lee, S., Karan, C., Resnick, S. J., Quinn, C., Li, W., Shion, H., Xia, X., … Stockwell, B. R. (2022). Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nature Communications, 13(1). https://doi.org/10.1038/s41467-022-29413-2
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Buxton, M., Alexander, B., Berry, D., Cavenee, W., Colman, H., de Groot, J., Ellingson, B., Gordon, G., Khasraw, M., Lassman, A., Lee, E., Li, W., Lim, M., Mellinghoff, I., Mikkelsen, T., Nelli, A., Perry, J., Sulman, E., Tanner, K., … Cloughesy, T. (2022). CTNI-38. UPDATE ON GBM AGILE: A GLOBAL, PHASE 2/3 ADAPTIVE PLATFORM TRIAL TO EVALUATE MULTIPLE REGIMENS IN NEWLY DIAGNOSED AND RECURRENT GLIOBLASTOMA. Neuro-Oncology, 24(Supplement_7), vii80–vii80. https://doi.org/10.1093/neuonc/noac209.303
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Douglass, E. F., Allaway, R. J., Szalai, B., Wang, W., Tian, T., Fernández-Torras, A., Realubit, R., Karan, C., Zheng, S., Pessia, A., Tanoli, Z., Jafari, M., Wan, F., Li, S., Xiong, Y., Duran-Frigola, M., Bertoni, M., Badia-i-Mompel, P., Mateo, L., … Califano, A. (2022). A community challenge for a pancancer drug mechanism of action inference from perturbational profile data. Cell Reports Medicine, 3(1), 100492. https://doi.org/10.1016/j.xcrm.2021.100492
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