ArticleChemRxiv : the preprint server for chemistry2020
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Open access · greenAbstract readPreprint
In one paragraph
Article in ChemRxiv : the preprint server for chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
3.2field-weighted citation impact, top 7% of its field
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed, 24 citations in OpenAlex.
Corrections and comments
- Updated by
Authors and funding
49 authors at 12 institutions in 2 countries.
A AcharyaSchool of Physics, Georgia Institute of Technology, Atlanta, GA 30332.
R AgarwalUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
M BakerComputer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
J BaudryThe University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899.
D BhowmikComputational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
S BoehmComputer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
K G BylerThe University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, AL 35899.
L CoatesNeutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
S Y ChenComputational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
C J CooperUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
O DemerdashBiosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
I DaidoneDepartment of Physical and Chemical Sciences, University of L'Aquila, I-67010 L'Aquila, Italy.
J D EblenUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
S EllingsonUniversity of Kentucky, Division of Biomedical Informatics, College of Medicine, UK Medical Center MN 150, Lexington KY, 40536.
S ForliScripps Research, La Jolla, CA, 92037.
J GlaserNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
J C GumbartSchool of Physics, Georgia Institute of Technology, Atlanta, GA 30332.
J GunnelsHPC Engineering, Amazon Web Services, Seattle, WA 98121.
O HernandezComputer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
S IrleComputational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
J LarkinNVIDIA Corporation, Santa Clara, CA 95051.
T J LawrenceBiosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
S LeGrandNVIDIA Corporation, Santa Clara, CA 95051.
S-H LiuUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
J C MitchellBiosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
G ParkComputational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
J M ParksUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
A PavlovaSchool of Physics, Georgia Institute of Technology, Atlanta, GA 30332.
L PetridisUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
D PooleNVIDIA Corporation, Santa Clara, CA 95051.
L PouchardComputational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
A RamanathanData Science and Learning Division, Argonne National Lab, Lemont, IL 60439.
D RogersNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
D Santos-MartinsScripps Research, La Jolla, CA, 92037.
A ScheinbergJubilee Development, Cambridge MA 02139.
A SedovaBiosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
S ShenUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
J C SmithUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
M D SmithUT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, TN, 37830.
C SotoComputational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
A TsarisNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
M ThavappiragasamBiosciences Division, Oak Ridge National Lab, Oak Ridge, TN 37830.
A F TillackScripps Research, La Jolla, CA, 92037.
J V VermaasNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
V Q VuongComputational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831.
J YinNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37830.
S YooComputational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973.
M ZahranDepartment of Biological Sciences, New York City College of Technology, The City University of New York (CUNY), Brooklyn, NY 11201.
L Zanetti-PolziCNR Institute of Nanoscience, I-41125 Modena, Italy.
Oak Ridge National Laboratory · USBrookhaven National Laboratory · USGeorgia Institute of Technology · USNvidia (United States) · USScripps Institution of Oceanography · USAmazon (United States) · USArgonne National Laboratory · USCity University of New York · USIstituto Nanoscienze · ITUniversity of Kentucky · USUniversity of L'Aquila · ITUniversity of Tennessee at Knoxville · US
Funding
University of Kentucky Markey Cancer Center Support Grant ECIA SupplementP30CA177558 · NCI · UNIVERSITY OF KENTUCKY · PI Bernard Mark Evers · 2013 to 2026
$38.3MNCI NIH HHS P30 CA177558
Abstract
We present a supercomputer-driven pipeline for
Indexed as
AutodockCOVID-19Drug RepurposingEnsemble DockingHigh-Throughput ScreeningMProNSP10NSP15NSP16NSP3NSP9Nucelocapsid (N) ProteinPLProSARS CoV-2Spike (S) ProteinSupercomputingT-REMD
Identifiers
What OpenQuestion holds
Textmetadata
LicenceCC BY-NC-ND
Read underepoch 390
Registered trials
None linked
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.