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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

ChemRxiv : the preprint server for chemistry

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.
PMID: 33200117
ChemRxiv. 2020 Jul 29; doi: 10.26434/chemrxiv.12725465.

We present a supercomputer-driven pipeline for in-silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. We also describe preliminary results obtained for 23 systems involving eight protein targets of the proteome of SARS CoV-2. THe MD...

Cite
Acharya A, Agarwal R, Baker M, et al. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. ChemRxiv. 2020;doi: 10.26434/chemrxiv.12725465.
Acharya, A., Agarwal, R., Baker, M., Baudry, J., Bhowmik, D., Boehm, S., Byler, K. G., Coates, L., Chen, S. Y., Cooper, C. J., Demerdash, O., Daidone, I., Eblen, J. D., Ellingson, S., Forli, S., Glaser, J., Gumbart, J. C., Gunnels, J., Hernandez, O., Irle, S., Larkin, J., Lawrence, T. J., LeGrand, S., Liu, S. H., Mitchell, J. C., Park, G., Parks, J. M., Pavlova, A., Petridis, L., Poole, D., Pouchard, L., Ramanathan, A., Rogers, D., Santos-Martins, D., Scheinberg, A., Sedova, A., Shen, S., Smith, J. C., Smith, M. D., Soto, C., Tsaris, A., Thavappiragasam, M., Tillack, A. F., Vermaas, J. V., Vuong, V. Q., Yin, J., Yoo, S., Zahran, M., & Zanetti-Polzi, L. (2020). Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. ChemRxiv : the preprint server for chemistry, . https://doi.org/10.26434/chemrxiv.12725465
Acharya, A, et al. "Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19." ChemRxiv : the preprint server for chemistry vol. (2020). doi: https://doi.org/10.26434/chemrxiv.12725465
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. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. ChemRxiv. 2020 Jul 29; doi: 10.26434/chemrxiv.12725465. PMID: 33200117; PMCID: PMC7668744.
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Antibiotics versus Appendectomy for Acute Appendicitis - Longer-Term Outcomes.

The New England journal of medicine

, Davidson GH, Flum DR, Monsell SE, Kao LS, Voldal EC, Heagerty PJ, Fannon E, Lavallee DC, Bizzell B, Lawrence SO, Comstock BA, Krishnadasan A, Winchell RJ, Self WH, Thompson CM, Farjah F, Park PK, Alam HB, Saltzman D, Moran GJ, Kaji AH, DeUgarte DA, Salzberg M, Ferrigno L, Mandell KA, Price TP, Siparsky N, Glaser J, Ayoung-Chee P, Chiang W, Victory J, Chung B, Carter DW, Kutcher ME, Jones A, Holihan J, Liang MK, Faine BA, Cuschieri J, Evans HL, Johnson J, Patton JH, Coleman N, Fischkoff K, Drake FT, Sanchez SE, Parsons C, Odom SR, Kessler LG, Talan DA.
PMID: 34694761
N Engl J Med. 2021 Dec 16;385(25):2395-2397. doi: 10.1056/NEJMc2116018. Epub 2021 Oct 25.

No abstract available.

Cite
, Davidson GH, Flum DR, et al. Antibiotics versus Appendectomy for Acute Appendicitis - Longer-Term Outcomes. N Engl J Med. 2021;385(25):2395-2397doi: 10.1056/NEJMc2116018.
, Davidson, G. H., Flum, D. R., Monsell, S. E., Kao, L. S., Voldal, E. C., Heagerty, P. J., Fannon, E., Lavallee, D. C., Bizzell, B., Lawrence, S. O., Comstock, B. A., Krishnadasan, A., Winchell, R. J., Self, W. H., Thompson, C. M., Farjah, F., Park, P. K., Alam, H. B., Saltzman, D., Moran, G. J., Kaji, A. H., DeUgarte, D. A., Salzberg, M., Ferrigno, L., Mandell, K. A., Price, T. P., Siparsky, N., Glaser, J., Ayoung-Chee, P., Chiang, W., Victory, J., Chung, B., Carter, D. W., Kutcher, M. E., Jones, A., Holihan, J., Liang, M. K., Faine, B. A., Cuschieri, J., Evans, H. L., Johnson, J., Patton, J. H., Coleman, N., Fischkoff, K., Drake, F. T., Sanchez, S. E., Parsons, C., Odom, S. R., Kessler, L. G., & Talan, D. A. (2021). Antibiotics versus Appendectomy for Acute Appendicitis - Longer-Term Outcomes. The New England journal of medicine, 385(25), 2395-2397. https://doi.org/10.1056/NEJMc2116018
, et al. "Antibiotics versus Appendectomy for Acute Appendicitis - Longer-Term Outcomes." The New England journal of medicine vol. 385,25 (2021): 2395-2397. doi: https://doi.org/10.1056/NEJMc2116018
, Davidson GH, Flum DR, Monsell SE, Kao LS, Voldal EC, Heagerty PJ, Fannon E, Lavallee DC, Bizzell B, Lawrence SO, Comstock BA, Krishnadasan A, Winchell RJ, Self WH, Thompson CM, Farjah F, Park PK, Alam HB, Saltzman D, Moran GJ, Kaji AH, DeUgarte DA, Salzberg M, Ferrigno L, Mandell KA, Price TP, Siparsky N, Glaser J, Ayoung-Chee P, Chiang W, Victory J, Chung B, Carter DW, Kutcher ME, Jones A, Holihan J, Liang MK, Faine BA, Cuschieri J, Evans HL, Johnson J, Patton JH, Coleman N, Fischkoff K, Drake FT, Sanchez SE, Parsons C, Odom SR, Kessler LG, Talan DA. Antibiotics versus Appendectomy for Acute Appendicitis - Longer-Term Outcomes. N Engl J Med. 2021 Dec 16;385(25):2395-2397. doi: 10.1056/NEJMc2116018. Epub 2021 Oct 25. PMID: 34694761.
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Recording Temporal Signals with Minutes Resolution Using Enzymatic DNA Synthesis.

Journal of the American Chemical Society

Bhan N, Callisto A, Strutz J, Glaser J, Kalhor R, Boyden ES, Church G, Kording K, Tyo KEJ.
PMID: 34591459
J Am Chem Soc. 2021 Oct 13;143(40):16630-16640. doi: 10.1021/jacs.1c07331. Epub 2021 Sep 30.

Employing DNA as a high-density data storage medium has paved the way for next-generation digital storage and biosensing technologies. However, the multipart architecture of current DNA-based recording techniques renders them inherently slow and incapable of recording fluctuating signals with...

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Bhan N, Callisto A, Strutz J, et al. Recording Temporal Signals with Minutes Resolution Using Enzymatic DNA Synthesis. J Am Chem Soc. 2021;143(40):16630-16640doi: 10.1021/jacs.1c07331.
Bhan, N., Callisto, A., Strutz, J., Glaser, J., Kalhor, R., Boyden, E. S., Church, G., Kording, K., & Tyo, K. E. J. (2021). Recording Temporal Signals with Minutes Resolution Using Enzymatic DNA Synthesis. Journal of the American Chemical Society, 143(40), 16630-16640. https://doi.org/10.1021/jacs.1c07331
Bhan, Namita, et al. "Recording Temporal Signals with Minutes Resolution Using Enzymatic DNA Synthesis." Journal of the American Chemical Society vol. 143,40 (2021): 16630-16640. doi: https://doi.org/10.1021/jacs.1c07331
Bhan N, Callisto A, Strutz J, Glaser J, Kalhor R, Boyden ES, Church G, Kording K, Tyo KEJ. Recording Temporal Signals with Minutes Resolution Using Enzymatic DNA Synthesis. J Am Chem Soc. 2021 Oct 13;143(40):16630-16640. doi: 10.1021/jacs.1c07331. Epub 2021 Sep 30. PMID: 34591459.
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Impact of induction chemotherapy with intermediate-dosed cytarabine and subsequent allogeneic stem cell transplantation on the outcome of high-risk acute myeloid leukemia.

Journal of cancer research and clinical oncology

Fleischmann M, Schnetzke U, Frietsch JJ, Sayer HG, Schrenk K, Hammersen J, Glaser A, Hilgendorf I, Hochhaus A, Scholl S.
PMID: 34297206
J Cancer Res Clin Oncol. 2021 Jul 23; doi: 10.1007/s00432-021-03733-0. Epub 2021 Jul 23.

BACKGROUND: Acute myeloid leukemia (AML) with antecedent hematological disease (s-AML) and treatment-related AML (t-AML) predicts poor prognosis. Intensive treatment protocols of those high-risk patients should consider allogeneic stem cell transplantation (allo-HSCT) in first complete remission (CR). Despite allo-HSCT, relapse...

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Fleischmann M, Schnetzke U, Frietsch JJ, et al. Impact of induction chemotherapy with intermediate-dosed cytarabine and subsequent allogeneic stem cell transplantation on the outcome of high-risk acute myeloid leukemia. J Cancer Res Clin Oncol. 2021;doi: 10.1007/s00432-021-03733-0.
Fleischmann, M., Schnetzke, U., Frietsch, J. J., Sayer, H. G., Schrenk, K., Hammersen, J., Glaser, A., Hilgendorf, I., Hochhaus, A., & Scholl, S. (2021). Impact of induction chemotherapy with intermediate-dosed cytarabine and subsequent allogeneic stem cell transplantation on the outcome of high-risk acute myeloid leukemia. Journal of cancer research and clinical oncology, . https://doi.org/10.1007/s00432-021-03733-0
Fleischmann, Maximilian, et al. "Impact of induction chemotherapy with intermediate-dosed cytarabine and subsequent allogeneic stem cell transplantation on the outcome of high-risk acute myeloid leukemia." Journal of cancer research and clinical oncology vol. (2021). doi: https://doi.org/10.1007/s00432-021-03733-0
Fleischmann M, Schnetzke U, Frietsch JJ, Sayer HG, Schrenk K, Hammersen J, Glaser A, Hilgendorf I, Hochhaus A, Scholl S. Impact of induction chemotherapy with intermediate-dosed cytarabine and subsequent allogeneic stem cell transplantation on the outcome of high-risk acute myeloid leukemia. J Cancer Res Clin Oncol. 2021 Jul 23; doi: 10.1007/s00432-021-03733-0. Epub 2021 Jul 23. PMID: 34297206.
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MCAT Verbal Reasoning score: less predictive of medical school performance for English language learners.

Schwartz A, Winegarden B, Glaser D, Kelly C.
UIID-AD: 673
2012;46:878-886. doi: 10.1111/j.1365-2923.2012.04315.x.

Medical Education 2012: 46: 878886 Context Medical College Admission Test (MCAT) scores are widely used as part of the decision-making process for selecting candidates for admission to medical school. Applicants who learned English as a second language may be...

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Schwartz A, Winegarden B, Glaser D, et al. MCAT Verbal Reasoning score: less predictive of medical school performance for English language learners. 2012;46:878-886doi: 10.1111/j.1365-2923.2012.04315.x.
Schwartz, A., Winegarden, B., Glaser, D., & Kelly, C. (2012). MCAT Verbal Reasoning score: less predictive of medical school performance for English language learners. 46878-886. https://doi.org/10.1111/j.1365-2923.2012.04315.x
Schwartz, A, et al. "MCAT Verbal Reasoning score: less predictive of medical school performance for English language learners." vol. 46 (2012): 878-886. doi: https://doi.org/10.1111/j.1365-2923.2012.04315.x
Schwartz A, Winegarden B, Glaser D, Kelly C. MCAT Verbal Reasoning score: less predictive of medical school performance for English language learners. 2012;46:878-886. doi: 10.1111/j.1365-2923.2012.04315.x. UIID-AD: 673.
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"ProSens" enhancement of quality control in complex production cooperations.

Pfeifer T, Li Z, Glaser U, Vdi/Vde.
UIID-AD: 146
2004;1860:783-790.

In the background of economical globalisation, in order to make an optimized use of resources, a product is developed collaboratively among different companies and in spread locations. Furthermore, the increasing customer demands concerning product quality and diversity require flexibility,...

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Pfeifer T, Li Z, Glaser U, et al. "ProSens" enhancement of quality control in complex production cooperations. 2004;1860:783-790
Pfeifer, T., Li, Z., Glaser, U., & Vdi/Vde. (2004). "ProSens" enhancement of quality control in complex production cooperations. 1860783-790.
Pfeifer, T, et al. ""ProSens" enhancement of quality control in complex production cooperations." vol. 1860 (2004): 783-790.
Pfeifer T, Li Z, Glaser U, Vdi/Vde. "ProSens" enhancement of quality control in complex production cooperations. 2004;1860:783-790. UIID-AD: 146.
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Showing 697 to 702 of 702 entries