cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3929438
title: HADDOCK shape-based screening against the COVID-19 main protease (Mpro)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a shape-based assay. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Pharmacophore-based assay ACE2 RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929437
title: HADDOCK shape-based screening against the COVID-19 main protease (Mpro)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a shape-based assay. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Pharmacophore-based assay ACE2 RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929446
title: HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a pharmacophore-based assay. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay ACE2 RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929445
title: HADDOCK pharmacophore-based screening against the COVID-19 main protease (Mpro)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 main protease (3CLpro) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein using a pharmacophore-based assay. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay ACE2 RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929449
title: HADDOCK screening against the COVID-19 RNA dependent RNA polymerase (RdRp)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 RNA dependent RNA polymerase (RdRp) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay Mpro: Pharmacophore-based assay ACE2 More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929448
title: HADDOCK screening against the COVID-19 RNA dependent RNA polymerase (RdRp)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the SARS-CoV-2 RNA dependent RNA polymerase (RdRp) that plays an essential role in the virus replication process by screening ~2000 approved drugs (and 6 experimental ones) against this particular protein. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay Mpro: Pharmacophore-based assay ACE2 More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929463
title: HADDOCK screening against human Angiotensin Converting Enzyme 2 (ACE2)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the Angiotensin Converting Enzyme 2 receptor (ACE2) that acts as one of the main gateways for viral entry in the host cell. We have screened ~2000 compounds against the inhibitor-bound closed form of the receptor. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay Mpro: Pharmacophore-based assay RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3929462
title: HADDOCK screening against human Angiotensin Converting Enzyme 2 (ACE2)

description: The novel coronavirus (SARS-CoV-2) that has emerged from Wuhan, China in December 2019 has spread to almost all countries in the world causing a dramatic number of deaths. The current absence of antiviral treatment against the SARS-CoV-2 urges the scientific community to accelerate the drug discovery research process. One way to identify potential treatments and to be able to administer it swiftly is to focus on drug repurposing studies, i.e. to investigate the SARS-CoV-2 antiviral potential of drugs that have already been approved for human use. Proteins that are crucial for the survival and replication of the virus are the most attractive targets for such studies. Here we have focused on the Angiotensin Converting Enzyme 2 receptor (ACE2) that acts as one of the main gateways for viral entry in the host cell. We have screened ~2000 compounds against the inhibitor-bound closed form of the receptor. This is one part of a multi-target screen emphasising the main protease (Mrpo), the RNA-dependent-RNA-polymerase (RdRp) and human ACE2. The other datasets can found at the following locations: Mpro: Shape-based assay Mpro: Pharmacophore-based assay RdRp More information about this screen along with interactive visualisations of the top compounds can be found on our website bonvinlab.org.
DOI: 10.5281/zenodo.3925554
title: Austrian Science Fund (FWF) Publication Cost Data 2019

description: The following data set provides information on the publication costs spent by the Austrian Science Fund (FWF) via the programmes Peer-reviewed Publications (https://www.fwf.ac.at/en/research-funding/fwf-programmes/peer-reviewed-publications/) and Stand-Alone Publications (https://www.fwf.ac.at/en/research-funding/fwf-programmes/stand-alone-publications/) in 2019.
DOI: 10.5281/zenodo.3925553
title: Austrian Science Fund (FWF) Publication Cost Data 2019

description: The following data set provides information on the publication costs spent by the Austrian Science Fund (FWF) via the programmes Peer-reviewed Publications (https://www.fwf.ac.at/en/research-funding/fwf-programmes/peer-reviewed-publications/) and Stand-Alone Publications (https://www.fwf.ac.at/en/research-funding/fwf-programmes/stand-alone-publications/) in 2019.
DOI: 10.25919/5f02d9e8a830e
title: Parkes observations for project P1050 semester 2020APRS_21

description: This is a request for observing time for the initial follow-up of pulsar discoveries from the re-processing of the low-latitude Galactic plane section of the HTRU survey (P630). We have now completed a first pass re-processing of the 60 % of the survey with GPU based coherent acceleration search and template bank search pipelines, and have discovered potential 54 previously unknown pulsars. Interesting science can usually only be derived from a new pulsar after confirmation and a follow-up timing campaign is carried out. One year of initial timing is the minimum timespan required to fully characterise any newly-discovered pulsars, essential for deriving pulsar parameters such as the characteristic age, magnetic field strength, spin-down rate, as well as to detect any unexpected behaviour of the pulsar which might result from emission instabilities. This follow-up and timing project is necessary for following up on any interesting pulsar systems discovered from the HTRU Galactic plane survey. Since all of the pulsars on the observing list here are being followed-up for the first time, they will produce completely new and exciting results. In addition, this timing project will enable a large-scale examination of the Galactic plane pulsar population, exploring the true boundaries of pulsar parameter space.
DOI: 10.5281/zenodo.3931273
title: Data for "A Comparison on the E-change Pulses Occurring in the Bi-level Polarity-opposite Charge Regions of the Intra-Cloud Lightning Flashes"

description: In a manuscript entitled “A Comparison on the E-change Pulses Occurring in the Bi-level Polarity-opposite Charge Regions of the Intra-Cloud Lightning Flashes”, lightning locations and electric field can be obtained through the following attachment. These files can be opened by MATLAB 2016 (or later). The data supports the aforementioned manuscript and can be used freely for scientific purposes with appropriate citations. Data named as “Example_IC_Flash” consists of locations and an E-change waveform. Each location data has four columns, representing x (km), y (km), z (km), and time (ms). The E-change data has two columns, namely to time (ms) and E-change amplitude (DU). The other Data are stored using the form of ‘.fig’. Researchers can open these figures directly by using MATLAB.
DOI: 10.5281/zenodo.3764256
title: Data for "A Comparison on the E-change Pulses Occurring in the Bi-level Polarity-opposite Charge Regions of the Intra-Cloud Lightning Flashes"

description: In a manuscript entitled “A Comparison on the E-change Pulses Occurring in the Bi-level Polarity-opposite Charge Regions of the Intra-Cloud Lightning Flashes”, lightning locations and electric field can be obtained through the following attachment. These files can be opened by MATLAB 2016 (or later). The data supports the aforementioned manuscript and can be used freely for scientific purposes with appropriate citations. Data named as “Example_IC_Flash” consists of locations and an E-change waveform. Each location data has four columns, representing x (km), y (km), z (km), and time (ms). The E-change data has two columns, namely to time (ms) and E-change amplitude (DU). The other Data are stored using the form of ‘.fig’. Researchers can open these figures directly by using MATLAB.
DOI: 10.17876/plate/dr.3/envelopes/102_22746
title: Digital object identifier (DOI) for the envelope 22746 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22747
title: Digital object identifier (DOI) for the envelope 22747 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22748
title: Digital object identifier (DOI) for the envelope 22748 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22749
title: Digital object identifier (DOI) for the envelope 22749 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22750
title: Digital object identifier (DOI) for the envelope 22750 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22751
title: Digital object identifier (DOI) for the envelope 22751 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22752
title: Digital object identifier (DOI) for the envelope 22752 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22753
title: Digital object identifier (DOI) for the envelope 22753 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22754
title: Digital object identifier (DOI) for the envelope 22754 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22755
title: Digital object identifier (DOI) for the envelope 22755 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22756
title: Digital object identifier (DOI) for the envelope 22756 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22757
title: Digital object identifier (DOI) for the envelope 22757 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22758
title: Digital object identifier (DOI) for the envelope 22758 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22759
title: Digital object identifier (DOI) for the envelope 22759 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22760
title: Digital object identifier (DOI) for the envelope 22760 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22761
title: Digital object identifier (DOI) for the envelope 22761 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22762
title: Digital object identifier (DOI) for the envelope 22762 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22763
title: Digital object identifier (DOI) for the envelope 22763 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22764
title: Digital object identifier (DOI) for the envelope 22764 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22765
title: Digital object identifier (DOI) for the envelope 22765 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22766
title: Digital object identifier (DOI) for the envelope 22766 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22767
title: Digital object identifier (DOI) for the envelope 22767 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22768
title: Digital object identifier (DOI) for the envelope 22768 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22769
title: Digital object identifier (DOI) for the envelope 22769 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22770
title: Digital object identifier (DOI) for the envelope 22770 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22771
title: Digital object identifier (DOI) for the envelope 22771 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22772
title: Digital object identifier (DOI) for the envelope 22772 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22773
title: Digital object identifier (DOI) for the envelope 22773 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22774
title: Digital object identifier (DOI) for the envelope 22774 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22775
title: Digital object identifier (DOI) for the envelope 22775 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22776
title: Digital object identifier (DOI) for the envelope 22776 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22777
title: Digital object identifier (DOI) for the envelope 22777 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22778
title: Digital object identifier (DOI) for the envelope 22778 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22779
title: Digital object identifier (DOI) for the envelope 22779 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22780
title: Digital object identifier (DOI) for the envelope 22780 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22781
title: Digital object identifier (DOI) for the envelope 22781 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22782
title: Digital object identifier (DOI) for the envelope 22782 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22783
title: Digital object identifier (DOI) for the envelope 22783 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22784
title: Digital object identifier (DOI) for the envelope 22784 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22785
title: Digital object identifier (DOI) for the envelope 22785 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22786
title: Digital object identifier (DOI) for the envelope 22786 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22787
title: Digital object identifier (DOI) for the envelope 22787 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22788
title: Digital object identifier (DOI) for the envelope 22788 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22789
title: Digital object identifier (DOI) for the envelope 22789 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22790
title: Digital object identifier (DOI) for the envelope 22790 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22791
title: Digital object identifier (DOI) for the envelope 22791 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22792
title: Digital object identifier (DOI) for the envelope 22792 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22793
title: Digital object identifier (DOI) for the envelope 22793 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22794
title: Digital object identifier (DOI) for the envelope 22794 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22795
title: Digital object identifier (DOI) for the envelope 22795 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22796
title: Digital object identifier (DOI) for the envelope 22796 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22797
title: Digital object identifier (DOI) for the envelope 22797 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22798
title: Digital object identifier (DOI) for the envelope 22798 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22799
title: Digital object identifier (DOI) for the envelope 22799 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22800
title: Digital object identifier (DOI) for the envelope 22800 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22801
title: Digital object identifier (DOI) for the envelope 22801 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22802
title: Digital object identifier (DOI) for the envelope 22802 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22803
title: Digital object identifier (DOI) for the envelope 22803 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22804
title: Digital object identifier (DOI) for the envelope 22804 in archive 102 from the APPLAUSE DR3
DOI: 10.17876/plate/dr.3/envelopes/102_22805
title: Digital object identifier (DOI) for the envelope 22805 in archive 102 from the APPLAUSE DR3