cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.4204770
title: Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors

description: The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. The best HQSAR model (<i>q</i><sup>2</sup> = .70, <i>r</i><sup>2</sup> = .95, = .62, = .09 and = .26), employing well-balanced, diverse training (40) and test (17) sets, was obtained using atoms (A), bonds (B), and hydrogen (H) as fragment distinctions and 6–9 as fragment sizes. This model was then used to predict the unknown potencies of 121 compounds (the V1 database), giving rise to a satisfactory predictive <i>r</i><sup>2</sup> value of .65 (external validation). By employing an extra external data-set comprising 1223 compounds (the V3 database) either retrieved from the ChEMBL or CDD databases, an overall ROC AUC score well over .70 was obtained. The contribution maps obtained with the best HQSAR model (model 3.4) are in agreement with the predicted binding mode and with the biological potencies of the studied compounds. We also screened these compounds using the ROCS method, a Gaussian-shape volume filter able to identify quickly the shapes that match a query molecule. The area under the curve (AUC) obtained with the ROC curves (ROC AUC) was .72, indicating that the method was very efficient in distinguishing between active and inactive cruzain inhibitors. These set of information guided us to propose novel cruzain inhibitors to be synthesized. Then, the best HQSAR model obtained was used to predict the pIC<sub>50</sub> values of these new compounds. Some compounds identified using this method have shown calculated potencies higher than those which have originated them.
DOI: 10.7910/dvn/v1rjpf/ph5ip9
title: cbb20161109_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4204770.v2
title: Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors

description: The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. The best HQSAR model (<i>q</i><sup>2</sup> = .70, <i>r</i><sup>2</sup> = .95, = .62, = .09 and = .26), employing well-balanced, diverse training (40) and test (17) sets, was obtained using atoms (A), bonds (B), and hydrogen (H) as fragment distinctions and 6–9 as fragment sizes. This model was then used to predict the unknown potencies of 121 compounds (the V1 database), giving rise to a satisfactory predictive <i>r</i><sup>2</sup> value of .65 (external validation). By employing an extra external data-set comprising 1223 compounds (the V3 database) either retrieved from the ChEMBL or CDD databases, an overall ROC AUC score well over .70 was obtained. The contribution maps obtained with the best HQSAR model (model 3.4) are in agreement with the predicted binding mode and with the biological potencies of the studied compounds. We also screened these compounds using the ROCS method, a Gaussian-shape volume filter able to identify quickly the shapes that match a query molecule. The area under the curve (AUC) obtained with the ROC curves (ROC AUC) was .72, indicating that the method was very efficient in distinguishing between active and inactive cruzain inhibitors. These set of information guided us to propose novel cruzain inhibitors to be synthesized. Then, the best HQSAR model obtained was used to predict the pIC<sub>50</sub> values of these new compounds. Some compounds identified using this method have shown calculated potencies higher than those which have originated them.
DOI: 10.7910/dvn/v1rjpf/nopuhr
title: cbb20160105_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4204770.v1
title: Highly Predictive Hologram QSAR Models of Nitrile-containing Cruzain Inhibitors

description: The HQSAR, molecular docking and ROCS were applied to a dataset of 57 cruzain inhibitors. The best HQSAR model (<i>q</i><sup><i>2</i></sup> = 0.70, <i>r</i><sup><i>2</i></sup> = 0.95, <i>r</i><sup><i>2</i></sup><sub><i>test</i></sub> <i>=</i> 0.62, <i>q</i><sup><i>2</i></sup><sub><i>rand.</i></sub> = 0.09 and <i>r</i><sup><i>2</i></sup><sub><i>rand.</i></sub> = 0.26), employing well-balanced, diverse training (40) and test (17) sets, was obtained using atoms (A), bonds (B) and hydrogen (H) as fragment distinctions and 6–9 as fragment sizes. This model was then used to predict the potencies of 121 unknown compounds (the V1 database), giving rise to a satisfactory predictive <i>r</i><sup><i>2</i></sup> value of 0.65 (external validation). By employing an extra external dataset comprising 1223 compounds (the V3 database) either retrieved from the ChEMBL or CDD databases, an overall ROC AUC score well over 0.70 was obtained. The contribution maps obtained with the best HQSAR model (model 3.4) are in agreement with the predicted binding mode and with the biological potencies of the studied compounds. We also screened these compounds using the ROCS method, a Gaussian-shape volume filter able to identify quickly the shapes that match a query molecule. The area under the curve (AUC) obtained with the ROC curves (ROC AUC) was 0.72, indicating that the method was very efficient in distinguishing between active and inactive cruzain inhibitors. These set of information guided us to propose novel cruzain inhibitors to be synthesized. Then, the best HQSAR model obtained was used to predict the pIC<sub>50</sub> values of these new compounds. Some compounds identified using this method has shown calculated potencies higher than those which have originated them.
DOI: 10.6084/m9.figshare.4204665
title: DataZerbato.xlsx

description: Data: operational quality of the mechanized peanut sowing in soils with different moistures and three soil types (sand, silt and clay)
DOI: 10.7910/dvn/v1rjpf/fbwbss
title: cbb20160923_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/sw82xl
title: cbb20161113_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/9dzy0o
title: cbb20161204_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/h8sfss
title: cbb20161028_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/oiyqu0
title: cbb20160106_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/igt4h4
title: cbb20160205_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/jdk8al
title: cbb20160928_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/dpxivw
title: cbb20161022_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203396
title: Moral Typecasting Underlies Punitive Responses to Crime

description: These studies examine the role of moral typecasting in punitive responses to crime.
DOI: 10.6084/m9.figshare.4203396.v1
title: Moral Typecasting Underlies Punitive Responses to Crime

description: These studies examine the role of moral typecasting in punitive responses to crime.
DOI: 10.7910/dvn/v1rjpf/se9wun
title: cbb20160123_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/l0re7o
title: cbb20161102_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203381
title: Ovarian insufficiency following allogeneic hematopoietic stem cell transplantation

description: Ovarian insufficiency is a serious complication for young women who undergo hematopoietic stem cell transplantation (HSCT). Reduced-intensity conditioning (RIC) has been utilized more widely due to its reduced toxicity; however, there is a lack of data concerning ovarian function after HSCT with RIC. We investigated the ovarian function in patients who received HSCT with RIC, compared to those who received myeloablative conditioning (MAC). The records of 69 female patients who received allogeneic HSCT at the institution under 40 years of age at transplantation from 1991 to 2012 were retrospectively analyzed. Prevalence of ovarian insufficiency was significantly lower in patients conditioned with RIC than in those conditioned with MAC (4/27 = 14.8% for RIC and 36/42 = 85.7% for MAC, <i>p</i> p = 0.0028). In conclusion, RIC was significantly less toxic to ovarian function compared with MAC. HSCT-associated ovarian insufficiency is not irreversible, and a higher E2 level may predict the restoration of ovarian function.
DOI: 10.7910/dvn/v1rjpf/e07ist
title: cbb20160126_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203381.v1
title: Ovarian insufficiency following allogeneic hematopoietic stem cell transplantation

description: Ovarian insufficiency is a serious complication for young women who undergo hematopoietic stem cell transplantation (HSCT). Reduced-intensity conditioning (RIC) has been utilized more widely due to its reduced toxicity; however, there is a lack of data concerning ovarian function after HSCT with RIC. We investigated the ovarian function in patients who received HSCT with RIC, compared to those who received myeloablative conditioning (MAC). The records of 69 female patients who received allogeneic HSCT at the institution under 40 years of age at transplantation from 1991 to 2012 were retrospectively analyzed. Prevalence of ovarian insufficiency was significantly lower in patients conditioned with RIC than in those conditioned with MAC (4/27 = 14.8% for RIC and 36/42 = 85.7% for MAC, <i>p</i> p = 0.0028). In conclusion, RIC was significantly less toxic to ovarian function compared with MAC. HSCT-associated ovarian insufficiency is not irreversible, and a higher E2 level may predict the restoration of ovarian function.
DOI: 10.7910/dvn/v1rjpf/mipiid
title: cbb20160101_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/y5qicv
title: cbb20160121_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203339
title: Vervet monkeys greet adult males during high-risk situations

description: Data used for Mercier S., Neumann C., van de Waal E., Chollet E., Meric de Bellefon J. and Zuberbühler K. Animal Behaviour (2017). Vervet monkeys greet adult males during high-risk situations. <br>Please check the ReadMe file containing metadata, i.e. all the information needed to understand the data used for the analysis, as well as extra data that were collected but not used for this study
DOI: 10.6084/m9.figshare.4203333
title: Bibliography for review on CSCL and initial VET

description: This is the list of 26 papers that met the criteria for our systematic literature review on studies about CSCL and initial VET.
DOI: 10.6084/m9.figshare.4203339.v1
title: Vervet monkeys greet adult males during high-risk situations

description: Data used for Mercier S., Neumann C., van de Waal E., Chollet E., Meric de Bellefon J. and Zuberbühler K. Animal Behaviour (2017). Vervet monkeys greet adult males during high-risk situations. <br>Please check the ReadMe file containing metadata, i.e. all the information needed to understand the data used for the analysis, as well as extra data that were collected but not used for this study
DOI: 10.7910/dvn/v1rjpf/k1qd4r
title: cbb20160906_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203324
title: Prevalence and correlates of marijuana use among HIV-seropositive and seronegative men in the Multicenter AIDS Cohort Study (MACS), 1984–2013

description: <i>Background</i>: Marijuana use is common among HIV+ individuals, but few studies have examined long-term trends in prevalence and correlates of use. <i>Methods</i>: We evaluated trends (1984–2013) in the annual prevalence of current (past 6-month use) and daily (among current users) marijuana use and determined correlates of use among 2742 HIV-seropositive (HIV+) and 3172 HIV-seronegative (HIV−) men who have sex with men in the Multicenter AIDS Cohort Study (MACS). Poisson regression models were used to estimate prevalence ratios of marijuana use separately for the men who were enrolled before 2001 (early-cohort) and after 2001 (late-cohort). <i>Results</i>: Over the 29 years of the study, the prevalence of current marijuana use declined significantly, whereas daily use among users increased among all men in the early and late-cohorts. A HIV+ status was associated with higher prevalence of marijuana use among the men in the early-cohort (adjusted prevalence ratio [aPR] = 1.53, 95% confidence interval [CI]:1.42, 1.64, <i>p</i> = &lt;0.0001), but not in the men in the late-cohort (aPR = 0.90, 95% CI: 0.79, 1.03, <i>p</i> = 0.1424). Alcohol use and cigarette smoking were being positively associated with marijuana use. <i>Conclusions</i>: Although the annual prevalence of current marijuana use decreased significantly over time in the MACS, daily use among users increased significantly. Further, among the HIV+ men, our study did not show clinically significant adverse effects of marijuana use on highly active antiretroviral therapy use, CD4<sup>+</sup> count, or HIV viral load.
DOI: 10.6084/m9.figshare.4203333.v1
title: Bibliography for review on CSCL and initial VET

description: This is the list of 26 papers that met the criteria for our review on studies about CSCL and initial VET.
DOI: 10.7910/dvn/v1rjpf/x5roh8
title: cbb20160329_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203324.v1
title: Prevalence and correlates of marijuana use among HIV-seropositive and seronegative men in the Multicenter AIDS Cohort Study (MACS), 1984–2013

description: <i>Background</i>: Marijuana use is common among HIV+ individuals, but few studies have examined long-term trends in prevalence and correlates of use. <i>Methods</i>: We evaluated trends (1984–2013) in the annual prevalence of current (past 6-month use) and daily (among current users) marijuana use and determined correlates of use among 2742 HIV-seropositive (HIV+) and 3172 HIV-seronegative (HIV−) men who have sex with men in the Multicenter AIDS Cohort Study (MACS). Poisson regression models were used to estimate prevalence ratios of marijuana use separately for the men who were enrolled before 2001 (early-cohort) and after 2001 (late-cohort). <i>Results</i>: Over the 29 years of the study, the prevalence of current marijuana use declined significantly, whereas daily use among users increased among all men in the early and late-cohorts. A HIV+ status was associated with higher prevalence of marijuana use among the men in the early-cohort (adjusted prevalence ratio [aPR] = 1.53, 95% confidence interval [CI]:1.42, 1.64, <i>p</i> = &lt;0.0001), but not in the men in the late-cohort (aPR = 0.90, 95% CI: 0.79, 1.03, <i>p</i> = 0.1424). Alcohol use and cigarette smoking were being positively associated with marijuana use. <i>Conclusions</i>: Although the annual prevalence of current marijuana use decreased significantly over time in the MACS, daily use among users increased significantly. Further, among the HIV+ men, our study did not show clinically significant adverse effects of marijuana use on highly active antiretroviral therapy use, CD4<sup>+</sup> count, or HIV viral load.
DOI: 10.6084/m9.figshare.4203333.v3
title: Bibliography for review on CSCL and initial VET

description: This is the list of 26 papers that met the criteria for our systematic literature review on studies about CSCL and initial VET.
DOI: 10.7910/dvn/v1rjpf/f6nasv
title: cbb20160707_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203333.v2
title: Bibliography for review on CSCL and initial VET

description: This is the list of 26 papers that met the criteria for our review on studies about CSCL and initial VET.
DOI: 10.7910/dvn/v1rjpf/ytawht
title: cbb20160825_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/vm4cxp
title: cbb20160216_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203267
title: SCFlowSimulation Hydrodynamics Regression

description: SC Flow simulation. Codes and examples<br>
DOI: 10.7910/dvn/v1rjpf/tmqhoo
title: cbb20161009_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203267.v1
title: SCFlowSimulation Hydrodynamics Regression

description: SC Flow simulation. Codes and examples<br>
DOI: 10.7910/dvn/v1rjpf/xd0n0j
title: cbb20160312_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203255
title: A computational study on the relation between resting heart rate and atrial fibrillation hemodynamics under exercise

description: A computational study on the relation between resting heart rate and atrial fibrillation hemodynamics under exercise, by M. Anselmino, S. Scarsoglio, A. Saglietto, F. Gaita, L. Ridolfi, PLoS ONE, 2017, 12(1): e0169967. doi:10.1371/journal.pone.0169967.<br><br>Raw data of simulations in normal sinus rhythm (NSR) and atrial fibrillation (AF) conditions are available.<br>
DOI: 10.7910/dvn/v1rjpf/kt4ob5
title: cbb20161213_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/vuvh80
title: cbb20160905_03.txt.gz

description: :unav
DOI: 10.7910/dvn/v1rjpf/wjzaio
title: cbb20160911_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203255.v1
title: A computational study on the relation between resting heart rate and atrial fibrillation hemodynamics under exercise

description: A computational study on the relation between resting heart rate and atrial fibrillation hemodynamics under exercise, by M. Anselmino, S. Scarsoglio, A. Saglietto, F. Gaita, L. Ridolfi, Plos One 2016.<br><br>Raw data of simulations in normal sinus rhythm (NSR) and atrial fibrillation (AF) conditions are available.<br>
DOI: 10.6084/m9.figshare.4203222
title: Biosynthesis, optimization and potential textile application of fungal cellulases/xylanase multifunctional enzyme preparation from <i>Penicillium</i> sp. SAF6

description: The main task of the present work is to search for fungal strains isolated from agricultural soil with the potential to produce cellulases/xylanase enzyme preparation for bio-finishing of textiles. The most potent fungal strain (SAF6) was subjected to molecular identification using 18 SrRNA and was identified as <i>Penicillium</i> sp. SAF6 with the novel accession number of KM222497. Factors affecting the produced mixed enzyme activity were investigated. The optimum conditions for achieving maximum activity of the cellulases (FPase, CMCase and β-glucosidase) in addition to xylanase were the initial culture pH media 5, yeast extract (1.5gN/L), medium-to-air ratio (1:5) for FPase and CMCase and (1:10) for β-glucosidase, at 30 °C for 8 days incubation period. Potential application of the prepared crude enzyme in bio-finishing of cellulosic substrates, namely, bleached cotton, linen and indigo dyed fabrics were explored. Using the multi-component enzyme at appropriate dosage and conditions brought about a significant improvement and surface modification of the treated cotton substrates.
DOI: 10.7910/dvn/v1rjpf/sbdq2n
title: cbb20160522_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203201
title: Raw Data - BioGoMx - Semmler et al 2016 (Coral Reefs).xlsx

description: We analyzed an extensive dataset of over 9,000 benthic and suprabenthic species found throughout the Gulf of Mexico (GoMx) to assess whether mesophotic coral ecosystems (MCEs) represent distinct assemblages and evaluate their potential to serve as refugia for shallow reef communities. We assessed community structure of the overall benthic community from 0-300m via non-metric multidimensional scaling (NMDS) of species presence across depth bands. We used the Jaccard Index of Similarity to calculate the proportion of shared species between adjacent depth bands, measure species turnover with depth, and assess taxonomic overlap between shallow reefs vs. progressively deeper depth bands. NMDS ordinations showed that the traditionally defined mesophotic range (30-150m) as a whole is not a distinct community. In contrast, taxonomically distinct communities, determined via hierarchical clustering, were found from 0-70m, 60-120m, 110-200m, and 190-300m. Clustering highlighted an important separation in the benthic community at ~60m, which was especially important for actinopterygian fishes. Species turnover between adjacent depths decreased with depth for all taxa combined and individual taxa, with peaks at ~60, 90-120, and 190-200m. Fishes showed lower turnover from shallow to upper mesophotic depths (0-50m) than all taxa combined, a substantial peak at 60m, followed by a precipitous and continued decline in turnover thereafter. Taxonomic overlap between shallow (0-20m) and progressively deeper zones declined steadily with depth in all taxa and individual taxa, suggesting that mid- and lower mesophotic habitats have less (but not inconsequential) potential to serve as refugia (60-150m, 15-25% overlap with shallow habitats) than upper mesophotic zones (30-60m, 30-45% overlap with shallow habitats) for all taxa combined. We conclude that the traditional mesophotic zone is home to three ecological communities in the GoMx, one which is confluent with shallow reefs, a distinct mesophotic assemblage spanning 60-120m, and a third that extends onto the outer continental shelf.
DOI: 10.6084/m9.figshare.4203222.v1
title: Biosynthesis, optimization and potential textile application of fungal cellulases/xylanase multifunctional enzyme preparation from <i>Penicillium</i> sp. SAF6

description: The main task of the present work is to search for fungal strains isolated from agricultural soil with the potential to produce cellulases/xylanase enzyme preparation for bio-finishing of textiles. The most potent fungal strain (SAF6) was subjected to molecular identification using 18 SrRNA and was identified as <i>Penicillium</i> sp. SAF6 with the novel accession number of KM222497. Factors affecting the produced mixed enzyme activity were investigated. The optimum conditions for achieving maximum activity of the cellulases (FPase, CMCase and β-glucosidase) in addition to xylanase were the initial culture pH media 5, yeast extract (1.5gN/L), medium-to-air ratio (1:5) for FPase and CMCase and (1:10) for β-glucosidase, at 30 °C for 8 days incubation period. Potential application of the prepared crude enzyme in bio-finishing of cellulosic substrates, namely, bleached cotton, linen and indigo dyed fabrics were explored. Using the multi-component enzyme at appropriate dosage and conditions brought about a significant improvement and surface modification of the treated cotton substrates.
DOI: 10.7910/dvn/v1rjpf/p6fm7v
title: cbb20160721_03.txt.gz

description: :unav
DOI: 10.6084/m9.figshare.4203201.v1
title: Raw Data - BioGoMx - Semmler et al 2016 (Coral Reefs).xlsx

description: We analyzed an extensive dataset of over 9,000 benthic and suprabenthic species found throughout the Gulf of Mexico (GoMx) to assess whether mesophotic coral ecosystems (MCEs) represent distinct assemblages and evaluate their potential to serve as refugia for shallow reef communities. We assessed community structure of the overall benthic community from 0-300m via non-metric multidimensional scaling (NMDS) of species presence across depth bands. We used the Jaccard Index of Similarity to calculate the proportion of shared species between adjacent depth bands, measure species turnover with depth, and assess taxonomic overlap between shallow reefs vs. progressively deeper depth bands. NMDS ordinations showed that the traditionally defined mesophotic range (30-150m) as a whole is not a distinct community. In contrast, taxonomically distinct communities, determined via hierarchical clustering, were found from 0-70m, 60-120m, 110-200m, and 190-300m. Clustering highlighted an important separation in the benthic community at ~60m, which was especially important for actinopterygian fishes. Species turnover between adjacent depths decreased with depth for all taxa combined and individual taxa, with peaks at ~60, 90-120, and 190-200m. Fishes showed lower turnover from shallow to upper mesophotic depths (0-50m) than all taxa combined, a substantial peak at 60m, followed by a precipitous and continued decline in turnover thereafter. Taxonomic overlap between shallow (0-20m) and progressively deeper zones declined steadily with depth in all taxa and individual taxa, suggesting that mid- and lower mesophotic habitats have less (but not inconsequential) potential to serve as refugia (60-150m, 15-25% overlap with shallow habitats) than upper mesophotic zones (30-60m, 30-45% overlap with shallow habitats) for all taxa combined. We conclude that the traditional mesophotic zone is home to three ecological communities in the GoMx, one which is confluent with shallow reefs, a distinct mesophotic assemblage spanning 60-120m, and a third that extends onto the outer continental shelf.
DOI: 10.7910/dvn/v1rjpf/jmbrfn
title: cbb20160810_03.txt.gz

description: :unav