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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
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: eblen jd.
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.
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The maximum clique enumeration problem: algorithms, applications, and implementations.
Eblen JD, Phillips CA, Rogers GL, Langston MA.
Eblen JD, et al.
BMC Bioinformatics. 2012 Jun 25;13 Suppl 10(Suppl 10):S5. doi: 10.1186/1471-2105-13-S10-S5.
BMC Bioinformatics. 2012.
PMID: 22759429
Free PMC article.
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A systematic comparison of genome-scale clustering algorithms.
Jay JJ, Eblen JD, Zhang Y, Benson M, Perkins AD, Saxton AM, Voy BH, Chesler EJ, Langston MA.
Jay JJ, et al. Among authors: eblen jd.
BMC Bioinformatics. 2012 Jun 25;13 Suppl 10(Suppl 10):S7. doi: 10.1186/1471-2105-13-S10-S7.
BMC Bioinformatics. 2012.
PMID: 22759431
Free PMC article.
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