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Adaptive language model training for molecular design.
Blanchard AE, Bhowmik D, Fox Z, Gounley J, Glaser J, Akpa BS, Irle S. Blanchard AE, et al. Among authors: bhowmik d. J Cheminform. 2023 Jun 8;15(1):59. doi: 10.1186/s13321-023-00719-7. J Cheminform. 2023. PMID: 37291633 Free PMC article.
Language models for the prediction of SARS-CoV-2 inhibitors.
Blanchard AE, Gounley J, Bhowmik D, Chandra Shekar M, Lyngaas I, Gao S, Yin J, Tsaris A, Wang F, Glaser J. Blanchard AE, et al. Among authors: bhowmik d. Int J High Perform Comput Appl. 2022 Nov;36(5-6):587-602. doi: 10.1177/10943420221121804. Int J High Perform Comput Appl. 2022. PMID: 38603308 Free PMC article.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: bhowmik d. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. Update in: J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010 PMID: 33200117 Free PMC article. Updated. Preprint.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker MB, Baudry J, Bhowmik D, Boehm S, Byler KG, Chen SY, Coates L, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Kneller DW, Kovalevsky A, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers DM, Santos-Martins D, Scheinberg A, Sedova A, Shen Y, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: bhowmik d. J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010. Epub 2020 Dec 16. J Chem Inf Model. 2020. PMID: 33326239 Free PMC article.
Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learning.
Romero R, Ramanathan A, Yuen T, Bhowmik D, Mathew M, Munshi LB, Javaid S, Bloch M, Lizneva D, Rahimova A, Khan A, Taneja C, Kim SM, Sun L, New MI, Haider S, Zaidi M. Romero R, et al. Among authors: bhowmik d. Proc Natl Acad Sci U S A. 2019 Mar 12;116(11):5086-5095. doi: 10.1073/pnas.1818411116. Epub 2019 Feb 26. Proc Natl Acad Sci U S A. 2019. PMID: 30808805 Free PMC article.
487 results