cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.16635158.v1
title: Combined 4D-QSAR and target-based approaches for the determination of bioactive Isatin derivatives

description: The hybrid method of the Electron-Conformational Genetic Algorithm (EC-GA) was used to determine the pharmacophore groups and to estimate anticancer activity in isatin derivatives using a robust 4D-QSAR software (EMRE). To build the model, each compound is represented by a set of conformers rather than a single conformation. The Electron Conformational Matrix of Congruity (ECMC) is composed via EMRE software. Electron Conformational Submatrix of Activity (ECSA) was calculated by the comparison of these matrices. Genetic algorithm was used to select important variables to predict theoretical activity. The model with the best seven parameters produced satisfactory results. The E statistics technique was applied to the generated EC–GA model to evaluate the individual contribution of each of the descriptors on biological activity. The <i>r</i><sup>2</sup> and <i>q</i><sup>2</sup> values of the training set compounds were found to be 0.95 and 0.93, respectively. Because no previous 4D-QSAR studies on isatin derivatives have been conducted, this study is important in the development of new isatin derivatives. In this study, 27 isatin derivatives whose activities were estimated using the hybrid EC-GA method were also investigated through molecular docking and molecular dynamics simulations for their BCL-2 inhibitory activity.
DOI: 10.5517/ccdc.csd.cc27qt5z
title: CCDC 2077501: Experimental Crystal Structure Determination

description: Related Article: Anurag Singh, Arnab Dey, Chandra M. R. Volla|2021|J.Org.Chem.|86|10474|doi:10.1021/acs.joc.1c01135
DOI: 10.5517/ccdc.csd.cc27rbn0
title: CCDC 2078012: Experimental Crystal Structure Determination

description: Related Article: Anurag Singh, Arnab Dey, Chandra M. R. Volla|2021|J.Org.Chem.|86|10474|doi:10.1021/acs.joc.1c01135
DOI: 10.5517/ccdc.csd.cc288z0k
title: CCDC 2093988: Experimental Crystal Structure Determination

description: Related Article: Huaibo Zhao, Alastair J. McMillan, Timothée Constantin, Rory C. Mykura, Fabio Juliá, Daniele Leonori|2021|J.Am.Chem.Soc.|143|14806|doi:10.1021/jacs.1c06768
DOI: 10.5517/ccdc.csd.cc270w6c
title: CCDC 2056422: Experimental Crystal Structure Determination

description: Related Article: Yoshinobu Kamakura, Satoshi Fujisawa, Koki Takahashi, Hiroki Toshima, Yuka Nakatani, Hirofumi Yoshikawa, Akinori Saeki, Kazuyoshi Ogasawara, Daisuke Tanaka|2021|Inorg.Chem.|60|12691|doi:10.1021/acs.inorgchem.1c01725
DOI: 10.17909/t9-pm76-g165
title: B023-G078 HST observations

description: This dataset contains the F814W and F606W observations of B023-G078, a known globular cluster of M31.
DOI: 10.25345/c5ck15
title: MassIVE MSV000088104 - Wenta_2021 HPA lectin in-gel digestions
title: The "bait" used in this assay was HPA lectin from Helix pomatia (https://www.sigmaaldrich.com/PL/pl/product/sigma/l3382?gclid=CjwKCAjw8cCGBhB6EiwAgORey8X04f3ofRcXqnE0zx7SLjodE1-f7WIHtn_175grUYCWPUWicXdnKhoC7YIQAvD_BwE) but the "prey" proteins are from human cell lines.
DOI: 10.5281/zenodo.5512155
title: An Empirical Evaluation of the Effectiveness of Smart Contract Verification Tools - Supplemental Material

description: An Empirical Evaluation of the Effectiveness of Smart Contract Verification Tools - Supplemental Material
DOI: 10.5281/zenodo.5512154
title: An Empirical Evaluation of the Effectiveness of Smart Contract Verification Tools - Supplemental Material

description: An Empirical Evaluation of the Effectiveness of Smart Contract Verification Tools - Supplemental Material
DOI: 10.6084/m9.figshare.14872710.v2
title: Supplementary file 1. Human fetal kidney and hiPSC general information

description: Human fetal kidney manifestHuman induced pluripotent stem cells<br>
DOI: 10.6084/m9.figshare.14872776
title: Supplementary file 2. Human kidney organoid proteome and matrix proteins

description: Human kidney organoid proteome and matrix proteins
DOI: 10.6084/m9.figshare.14872776.v3
title: Supplementary file 2. Human kidney organoid proteome and matrix proteins

description: Human kidney organoid proteome and matrix proteins
DOI: 10.6084/m9.figshare.14872776.v2
title: Supplementary file 2. Human kidney organoid proteome and matrix proteins

description: Human kidney organoid proteome and matrix proteins
DOI: 10.6084/m9.figshare.16635052
title: Supplementary Material for: Postresection Period-Specific Hazard of Recurrence as a Framework for Surveillance Strategy in Patients with Hepatocellular Carcinoma: A Multicenter Outcome Study

description: <b><i>Introduction:</i></b> In spite of the high frequency of recurrence of hepatocellular carcinoma (HCC) after resection, little evidence exists to directly help to plan a reasonable schedule for the frequency and intensity of postoperative surveillance for recurrence. <b><i>Methods:</i></b> 1,918 consecutive patients with Child-Turcott-Pugh class A who had T1- or T2-staged HCCs detected by active surveillance and underwent curative resection for their tumors at 3 teaching hospitals in Korea, followed by recurrence screening at 6-monthly or shorter intervals. To set an evidence-based timetable for postoperative surveillance, we investigated the annual hazard rate of recurrence through postoperative year 10 in patients undergoing hepatectomy for HCC, and the clinical and morphological phenotypes associated with early versus late recurrence. <b><i>Results:</i></b> The estimated hazard rate for recurrence peaked during year 0–1 (21.7%), with a subsequent gradual decrease through 5 years, followed by stabilization at &lt;7.0% until year 10, except in the case of cirrhotics, who had a rate of 10.5% during year 4–5. Multivariate time-to-recurrence analysis by recurrence period revealed that serum alpha-fetoprotein ≥200 ng/mL, larger size of tumor, tumor multiplicity, microvascular invasion, capsular invasion, and higher METAVIR fibrosis stage were significantly related to disease recurrence within 5 years after resection, while cirrhosis (METAVIR F4) alone was related to disease recurrence beyond 5 years (<i>P</i>s &lt; 0.05). Post-relapse overall survival was better in the latter group (<i>p</i> = 0.033). <b><i>Conclusions:</i></b> Our chronological and morphological insights into recurrence after resection of primary HCCs may help implement an optimal intensity of surveillance for recurrence.
DOI: 10.6084/m9.figshare.16635052.v1
title: Supplementary Material for: Postresection Period-Specific Hazard of Recurrence as a Framework for Surveillance Strategy in Patients with Hepatocellular Carcinoma: A Multicenter Outcome Study

description: <b><i>Introduction:</i></b> In spite of the high frequency of recurrence of hepatocellular carcinoma (HCC) after resection, little evidence exists to directly help to plan a reasonable schedule for the frequency and intensity of postoperative surveillance for recurrence. <b><i>Methods:</i></b> 1,918 consecutive patients with Child-Turcott-Pugh class A who had T1- or T2-staged HCCs detected by active surveillance and underwent curative resection for their tumors at 3 teaching hospitals in Korea, followed by recurrence screening at 6-monthly or shorter intervals. To set an evidence-based timetable for postoperative surveillance, we investigated the annual hazard rate of recurrence through postoperative year 10 in patients undergoing hepatectomy for HCC, and the clinical and morphological phenotypes associated with early versus late recurrence. <b><i>Results:</i></b> The estimated hazard rate for recurrence peaked during year 0–1 (21.7%), with a subsequent gradual decrease through 5 years, followed by stabilization at &lt;7.0% until year 10, except in the case of cirrhotics, who had a rate of 10.5% during year 4–5. Multivariate time-to-recurrence analysis by recurrence period revealed that serum alpha-fetoprotein ≥200 ng/mL, larger size of tumor, tumor multiplicity, microvascular invasion, capsular invasion, and higher METAVIR fibrosis stage were significantly related to disease recurrence within 5 years after resection, while cirrhosis (METAVIR F4) alone was related to disease recurrence beyond 5 years (<i>P</i>s &lt; 0.05). Post-relapse overall survival was better in the latter group (<i>p</i> = 0.033). <b><i>Conclusions:</i></b> Our chronological and morphological insights into recurrence after resection of primary HCCs may help implement an optimal intensity of surveillance for recurrence.
DOI: 10.6084/m9.figshare.14872809
title: Supplementary file 3. Reanalysis of scRNA-seq kidney datasets- cell clustering and expression data

description: Cell clusters & marker genesKidney org exp values<br>E18.5 mouse kidney exp values<br>8,9 wpc human kid exp values<br>Adt hum kid (no PT) exp values<br>
DOI: 10.6084/m9.figshare.14872809.v3
title: Supplementary file 3. Reanalysis of scRNA-seq kidney datasets- cell clustering and expression data

description: Cell clusters & marker genesKidney org exp values<br>E18.5 mouse kidney exp values<br>8,9 wpc human kid exp values<br>Adt hum kid (no PT) exp values<br>
DOI: 10.6084/m9.figshare.14872809.v2
title: Supplementary file 3. Reanalysis of scRNA-seq kidney datasets- cell clustering and expression data

description: Cell clusters & marker genesKidney org exp values<br>E18.5 mouse kidney exp values<br>8,9 wpc human kid exp values<br>Adt hum kid (no PT) exp values<br>
DOI: 10.6084/m9.figshare.14872839
title: Supplementary file 4. E19 mouse maturing glomerulus proteome and matrix proteins

description: E19 mouse mature gloms (all)E19 mouse mature gloms (matrix)<br>
DOI: 10.6084/m9.figshare.14872839.v2
title: Supplementary file 4. E19 mouse maturing glomerulus proteome and matrix proteins

description: E19 mouse mature gloms (all)E19 mouse mature gloms (matrix)<br>
DOI: 10.6084/m9.figshare.14872935
title: Supplementary file 5. E19 mouse kidney proteome and matrix proteins

description: E19 mouse kidney proteome and matrix proteins
DOI: 10.6084/m9.figshare.14872935.v2
title: Supplementary file 5. E19 mouse kidney proteome and matrix proteins

description: E19 mouse kidney proteome and matrix proteins
DOI: 10.6084/m9.figshare.14872992
title: Supplementary file 6. Human adult kidney glomerular and tubulointerstitial proteome and matrix proteins

description: Human adult kidney glomerular and tubulointerstitial proteome and matrix proteins
DOI: 10.6084/m9.figshare.14872992.v2
title: Supplementary file 6. Human adult kidney glomerular and tubulointerstitial proteome and matrix proteins

description: Human adult kidney glomerular and tubulointerstitial proteome and matrix proteins
DOI: 10.6084/m9.figshare.16635175.v1
title: Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from <i>Withania somnifera</i>: a molecular dynamics study

description: The search for therapeutic small molecules and vaccines for Covid-19 treatment is an urgent but evolving topic. The virus has claimed over 3,782,490 lives (as of 12 June 2021), with the figure expected to rise due to the high versatility of the SAR-CoV-2 variant. Therapeutic options based on SARS-CoV-2 inhibitor are essential. Withanolides have a long history in traditional medicines with versatile biological properties including antiviral activities. In this study, the inhibitory potential of withanolides from <i>Withania somnifera</i> (Ashwagandha) against SARS-CoV-2 non-structural protein 10 (nsp10) was investigated by employing atomistic <i>in silico</i> methods <i>viz</i> molecular docking, molecular dynamics and binding free energy calculations. Investigated <i>Withania somnifera</i> compounds demonstrated binding affinity to the nsp10 and in its complex form, that is, nsp10-nsp16 heterodimer. Two withanolides; withanoside IV and withanoside V isolated from the roots of <i>Withania somnifera</i> demonstrated strong inhibition with binding free energies of −29.5 and −29.1 kJ/mol, respectively. Molecular dynamics and binding free energy ascertained the stability of withanoside IV. Water molecules, although known to play an important role in mediating biological systems, herein, water was found to have a repulsive binding effect to some residues, suggesting that the binding of withanoside IV would require dewetting of the nsp10 or displacing the water to bulk solvents. Interestingly, residues in the nsp10 that are responsible for forming stable interaction at the nsp10–nsp16 were found to be strongly interacting with withanoside IV, hence weakening the nsp10–nsp16 interaction and recognition. Further in vitro and in vivo experiments are recommended to validate the anti-SARS-COV-2 potential of these phytochemicals.
DOI: 10.6084/m9.figshare.16635175
title: Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from <i>Withania somnifera</i>: a molecular dynamics study

description: The search for therapeutic small molecules and vaccines for Covid-19 treatment is an urgent but evolving topic. The virus has claimed over 3,782,490 lives (as of 12 June 2021), with the figure expected to rise due to the high versatility of the SAR-CoV-2 variant. Therapeutic options based on SARS-CoV-2 inhibitor are essential. Withanolides have a long history in traditional medicines with versatile biological properties including antiviral activities. In this study, the inhibitory potential of withanolides from <i>Withania somnifera</i> (Ashwagandha) against SARS-CoV-2 non-structural protein 10 (nsp10) was investigated by employing atomistic <i>in silico</i> methods <i>viz</i> molecular docking, molecular dynamics and binding free energy calculations. Investigated <i>Withania somnifera</i> compounds demonstrated binding affinity to the nsp10 and in its complex form, that is, nsp10-nsp16 heterodimer. Two withanolides; withanoside IV and withanoside V isolated from the roots of <i>Withania somnifera</i> demonstrated strong inhibition with binding free energies of −29.5 and −29.1 kJ/mol, respectively. Molecular dynamics and binding free energy ascertained the stability of withanoside IV. Water molecules, although known to play an important role in mediating biological systems, herein, water was found to have a repulsive binding effect to some residues, suggesting that the binding of withanoside IV would require dewetting of the nsp10 or displacing the water to bulk solvents. Interestingly, residues in the nsp10 that are responsible for forming stable interaction at the nsp10–nsp16 were found to be strongly interacting with withanoside IV, hence weakening the nsp10–nsp16 interaction and recognition. Further in vitro and in vivo experiments are recommended to validate the anti-SARS-COV-2 potential of these phytochemicals.
DOI: 10.15490/fairdomhub.1.datafile.4210.2
title: NFDI4Health Task Force COVID-19 Metadata Schema (MDS) Mapping to FHIR - MDS-to-FHIR Mapping

description: The NFDI4Health Task Force COVID-19 Metadata Schema (MDS) Mapping to FHIR contains a list of properties describing a resource (study, questionnaire or document) being registered in the Central Search Hub of the NFDI4Health Task Force COVID-19 and their mapping to FHIR.
DOI: 10.5281/zenodo.5513445
title: Rocker-meth paper Supplementary Dataset

description: Data to reproduce meaningful analyses from the Rocker-meth paper
DOI: 10.5281/zenodo.2586588
title: Rocker-meth paper Supplementary Dataset

description: Data to reproduce meaningful analyses from the Rocker-meth paper
DOI: 10.6084/m9.figshare.16616566
title: Supplementary data 2 (figure 2)

description: EWCE output for 12 GTEx CNS regions, for specificity matrices derived from two single cell datasets.
DOI: 10.6084/m9.figshare.16616566.v2
title: Supplementary data 2 (figure 2)

description: EWCE output for 12 GTEx CNS regions, for specificity matrices derived from two single cell datasets.
DOI: 10.6084/m9.figshare.16616566.v1
title: Figure 2 supplementary data

description: EWCE output for 12 GTEx CNS regions, for specificity matrices derived from two single cell datasets.
DOI: 10.6084/m9.figshare.7252883
title: Genetic investigation of ocular developmental genes in 52 patients with anophthalmia/microphthalmia

description: <b>Background</b>: Mutation in eye developmental genes has been reported to cause anophthalmia and microphthalmia. However, in India, especially in the Western Indian population, such reports are scarce. Hence, the present study aims to investigate mutations in 15 ocular developmental genes in patients with anophthalmia and microphthalmia in the western region of India. <b>Materials and methods</b>: Genomic DNA was isolated from the blood of 52 individuals affected with microphthalmia and anophthalmia, and 50 healthy normal controls. Polymerase chain reaction (PCR) was carried out for 15 genes including <i>BMP4, CRYBA4, FOXE3, GDF6, GJA3, GJA8, MITF, OTX2, PAX6, PITX3, RAX, SIX3, SIX6, SOX2</i>, and <i>VSX2</i> using gene-specific primers spanning the exon–intron boundaries and part of a promoter region. The amplified PCR products were purified and then subjected to Sanger’s bi-directional sequencing. Nucleotide variations were examined using a basic local alignment search tool (BLAST). <b>Results</b>: Bi-directional sequencing identified 8 novel and 14 known variations. Out of this, the variations <i>GJA3</i>-c.92T&gt;A; p.Ile31Asn, <i>SOX2</i>-c.542C&gt;A; p.Pro181Gln and <i>SOX2</i>-c.541_542delinsGA; p.Pro181Glu were found to be deleterious by <i>in silico</i> analysis. The <i>GJA3</i>-p.Ile31Asn mutation was identified in a patient with bilateral microphthalmia, microcornea, and membranous cataract. The <i>SOX2</i>-p.Pro181Gln and <i>SOX2</i>-p.Pro181Glu mutations were identified in patients with isolated bilateral microphthalmia and microphthalmia with microcornea, respectively. A novel nondeleterious missense variation was identified in the <i>GJA8</i> gene in a patient with anophthalmia. <b>Conclusion</b>: These results support the crucial role of <i>GJA3</i> and <i>SOX2</i> in eye development and indicate a detailed functional study to understand the molecular mechanisms underlying the disease pathology.
DOI: 10.6084/m9.figshare.7252883.v1
title: Genetic investigation of ocular developmental genes in 52 patients with anophthalmia/microphthalmia

description: <b>Background</b>: Mutation in eye developmental genes has been reported to cause anophthalmia and microphthalmia. However, in India, especially in the Western Indian population, such reports are scarce. Hence, the present study aims to investigate mutations in 15 ocular developmental genes in patients with anophthalmia and microphthalmia in the western region of India. <b>Materials and methods</b>: Genomic DNA was isolated from the blood of 52 individuals affected with microphthalmia and anophthalmia, and 50 healthy normal controls. Polymerase chain reaction (PCR) was carried out for 15 genes including <i>BMP4, CRYBA4, FOXE3, GDF6, GJA3, GJA8, MITF, OTX2, PAX6, PITX3, RAX, SIX3, SIX6, SOX2</i>, and <i>VSX2</i> using gene-specific primers spanning the exon–intron boundaries and part of a promoter region. The amplified PCR products were purified and then subjected to Sanger’s bi-directional sequencing. Nucleotide variations were examined using a basic local alignment search tool (BLAST). <b>Results</b>: Bi-directional sequencing identified 8 novel and 14 known variations. Out of this, the variations <i>GJA3</i>-c.92T&gt;A; p.Ile31Asn, <i>SOX2</i>-c.542C&gt;A; p.Pro181Gln and <i>SOX2</i>-c.541_542delinsGA; p.Pro181Glu were found to be deleterious by <i>in silico</i> analysis. The <i>GJA3</i>-p.Ile31Asn mutation was identified in a patient with bilateral microphthalmia, microcornea, and membranous cataract. The <i>SOX2</i>-p.Pro181Gln and <i>SOX2</i>-p.Pro181Glu mutations were identified in patients with isolated bilateral microphthalmia and microphthalmia with microcornea, respectively. A novel nondeleterious missense variation was identified in the <i>GJA8</i> gene in a patient with anophthalmia. <b>Conclusion</b>: These results support the crucial role of <i>GJA3</i> and <i>SOX2</i> in eye development and indicate a detailed functional study to understand the molecular mechanisms underlying the disease pathology.
DOI: 10.5257/iea/coal/2021
title: Coal Information (2021 Edition)

description: Coal Information provides a comprehensive review of historical and current market trends in the world coal sector, including provisional data. It provides a review of the world coal market, alongside a statistical overview of developments, which covers world coal production and coal reserves, coal demand by type, coal trade and coal prices. A detailed and comprehensive statistical picture of historical and current coal developments in the OECD member countries, by region and individually is presented in tables and charts. Complete coal balances and coal trade data for selected years are presented on major non-OECD coal-producing and -consuming countries, with summary statistics on coal supply and end-use statistics for select countries and regions worldwide.
DOI: 10.5281/zenodo.5513475
title: Drought assessment of China in 2002–2017 based on a Detrended Combined Climatological Deviation Index

description: Detrended-CCDI.zip:The monthly drought results were identified by Detrended-CCDI from April 2002 to August 2017.Detrended-CCDI was calculated using GRACE data and precipitation data after the seasonal decomposition of time series based on the Loess (STL) method. Drought frenquency.zip:Drought frequency is the “n/m” ratio per pixel. “n” is the number of consecutive months (more than or equal to 3 months) in which Detrended-CCDI was less than or equal to -0.53, and “m” is the total number of months in the study period. Drought trend.zip:Drought trend was obtained using the modified Mann-Kendall (MMK) trend test method. Regional drought events.zip:A regional drought event is defined when the area where Detrended-CCDI is less than or equal to - 0.53 exceeds 100,000 km<sup>2</sup> and the duration is more than 3 months. The severity of drought events is expressed by the average cumulative value of monthly Detrended-CCDI pixels. The China Flood and Drought Disaster Bulletin.zip:2002-2017 the China Flood and Drought Disaster Bulletins were from Ministry of Water Resources of the People's Republic of China
DOI: 10.5281/zenodo.5513346
title: Drought assessment of China in 2002–2017 based on a Detrended Combined Climatological Deviation Index

description: Detrended-CCDI.zip:The monthly drought results were identified by Detrended-CCDI from April 2002 to August 2017.Detrended-CCDI was calculated using GRACE data and precipitation data after the seasonal decomposition of time series based on the Loess (STL) method. Drought frenquency.zip:Drought frequency is the “n/m” ratio per pixel. “n” is the number of consecutive months (more than or equal to 3 months) in which Detrended-CCDI was less than or equal to -0.53, and “m” is the total number of months in the study period. Drought trend.zip:Drought trend was obtained using the modified Mann-Kendall (MMK) trend test method. Regional drought events.zip:A regional drought event is defined when the area where Detrended-CCDI is less than or equal to - 0.53 exceeds 100,000 km<sup>2</sup> and the duration is more than 3 months. The severity of drought events is expressed by the average cumulative value of monthly Detrended-CCDI pixels. The China Flood and Drought Disaster Bulletin.zip:2002-2017 the China Flood and Drought Disaster Bulletins were from Ministry of Water Resources of the People's Republic of China
DOI: 10.15159/phytop.134
title: Tollari

description: Phytoplankton biomass, diversity and abundance in samples collected from Lake Tollari during the period 1961, 1975 and 1976.