Miracle-dz/UniFAR-FTUs huggingface dataset:
Free online resources enabling crowd-sourced drug discovery

tion in the availability of resources to support drug discovery and, in particular, databases searchable by molecular structure (Figure 1). Chemistry information on the internet continues to become more widely accessible and at an increasing rate. There are many freely available chemical compound databases on the web1,2. These databases generally contain the chemical identifiers in the form of chemical names (systematic and trade) and registry numbers. Since the files in the databases are assembled in a heterogeneous manner, using variations in deposition processes and procedures to handle chemical structures, the resulting data are plagued with inconsistencies and quality issues. There are many databases available from which the drug discovery community can derive value. These databases generally have a specific focus based on the domain expertise of the hosting organisation; examples include databases of curated literature data, chemical vendor catalogues, patents, analytical data, biological data, etc. There are too many to include in this single article so only a small number will be discussed. For example, the authors recommend a recent article that assesses the expanding public and commercial databases containing bioactive compounds3 and conclude that the commercial efforts are ahead of the public ones. The availability of molecule databases such as PubChem (http://pubchem.ncbi.nlm.nih.gov/) has dramatically changed the landscape of publicly available cheminformatics resources, yet PubChem covers only a fraction of the chemical universe, mostly of interest to chemical genomics and pharmaceutical research. PubChem was By Dr Antony J. Williams, Valery Tkachenko, Dr Chris Lipinski, Professor Alexander Tropsha and Dr Sean Ekins
Influence of Brewer's Spent Grain Added to High Fat Diet with Lard on Selected Biochemical Blood Indicators in Wistar Rats

Consumers’ demand for functional foods of plant origin that would positively affect their health and wellbeing is successively increasing. This affords possibilities for reducing the volume of waste from the brewing industry through the exploitation of the nutritional and health-protective potential of the brewer’s spent grain. Inclusion of brewer’s spent grain to food products contributes to increased contents of dietary fiber and protein in diet, to increased fecal bulk, to accelerated excretion of fat and cholesterol as well as to accelerated peristalsis. The health-promoting properties of dietary fiber and beta-glucans have been confirmed in ample studies which demonstrated their hypocholesterolemic and hypoglycemic effects that are implied to reduce the risk of development of diet-related diseases like dyslipidemia, cardiovascular diseases, obesity, and type 2 diabetes. The objective of this study was to evaluate the effect of the addition of brewer’s spent grain to high fat diets with canola oil on selected biochemical markers in blood of Wistar rats. The study demonstrated a positive effect of the addition of a high-fiber preparation from brewer’s spent grain to a high fat diet with lard for rats on reduced concentrations of LDL-cholesterol fraction and triglycerides, and on increased concentration of HDL-cholesterol fraction their blood serum.
Six-month recovery from mild to moderate Traumatic Brain Injury: the role of APOE-e4 allele

The possession of at least one APOE-e4 allele may be linked to poor outcome in patients with predominantly severe traumatic brain injury (TBI). In mild TBI, which accounts for approximately 85% of all cases, the role of the APOE-e4 allele is less clear. Studies completed to date have relied on brief cognitive assessments or coarse measures of global functioning, thereby limiting their conclusions. Our study investigated the influence of the APOE-e4 allele in a prospective sample of 90 adults with mild to moderate TBI in whom neuropsychiatric outcome 6 months after injury was assessed as follows: (i) a detailed neuropsychological battery; (ii) an index of emotional distress (General Health Questionnaire); (iii) a diagnosis of major depression (Structured Clinical Interview for DSM-IV); (iv) a measure of global functioning (Glasgow Outcome Scale); (v) an index of psychosocial outcome (Rivermead Head Injury Follow-up Questionnaire); and (vi) symptoms of persistent post-concussion disorder (Rivermead Post-Concussion Symptoms Questionnaire). No association was found between the presence of the APOE-e4 allele and poor outcome across all measures. Given the homogeneous nature of our sample (mild to moderate injury severity), the uniform follow-up period (6 months) and the comprehensive markers of recovery used, our data suggest that the APOE-e4 allele does not adversely impact outcome in this group of TBI patients.
Forage mineral status evaluation: The influence of pastures

Abstract Information is lacking on mineral nutritive potential of native pastures in arid pastures in different regions of Pakistan. An experiment, using wet nitric acid (HNO 3 ) digestion followed by an atomic absorption spectroscopy (AAS), was carried out to measure the levels of macro and micro minerals of herbage forages of a grazing pasture of Leiah district of south-western Punjab, Pakistan. The grazed forages had different concentrations of Ca and Mg, respectively, and were slightly higher than the minimum recommended levels in the diets of ruminants. Content of micro minerals varied among the grazing pasture forages. The forages had lower levels of Cu and slightly low to moderate contents of Zn as compared to recommended dietary requirements of ruminants. The feeds had moderate to high. The forages had levels of Fe considerably in excess of requirements. In order to optimize livestock productivity in ruminants fed on the pasture forages, specially, during winter or dry seasons, there is a need to supplement with micro mineral sources.
Facial Expression Recognition Based on Local Fourier Coefficients and Facial Fourier Descriptors

The recent boom of mass media communication (such as social media and mobiles) has boosted more applications of automatic facial expression recognition (FER). Thus, human facial expressions have to be encoded and recognized through digital devices. However, this process has to be done under recurrent problems of image illumination changes and partial occlusions. Therefore, in this paper, we propose a fully automated FER system based on Local Fourier Coefficients and Facial Fourier Descriptors. The combined power of appearance and geometric features is used for describing the specific facial regions of eyes-eyebrows, nose and mouth. All based on the attributes of the Fourier Transform and Support Vector Machines. Hence, our proposal overcomes FER problems such as illumination changes, partial occlusion, image rotation, redundancy and dimensionality reduction. Several tests were performed in order to demonstrate the efficiency of our proposal, which were evaluated using three standard databases: CK+, MUG and TFEID. In addition, evaluation results showed that the average recognition rate of each database reaches higher performance than most of the state-of-the-art techniques surveyed in this paper.
Antihyperlipidemic Effect of Solanum incanum on Alloxan Induced Diabetic Wistar Albino Rats

The effect of orally administered aqueous fruit extract of Solanum incanum on serum lipid profile of Wistar Albino rats were determined. Twelve male and female Wistar Albino rats were randomly assigned into four groups of three rats each, following acclimatization to laboratory and handling conditions. Diabetes was induced with a single dose of alloxan (120 mg/kg) body weight and plasma glucose was taken 72 h after induction to confirm diabetes. The normal control was not induced. Animals in group a (normal control) and B (diabetic) were administered 0.5 ml of normal saline respectively. Group C was administered with 10 mg/kg weight of glibenclamide and group D was administered 500 mg/kg body weight of aqueous Solanum incanum extract. Extract administration lasted for fourteen days. Water and feeds were allowed ad libitum. After the two weeks treatment with the plant extract, blood samples were collected by cardiac puncture for lipid profile analysis by standard methods and enzyme kits. At the end of week two, the lipid profile of all groups were significantly different. The result on lipid profile showed that the extract treated group was significantly lower (P>0.05) in TC, TAG and VLDL as compared to diabetic control but significantly higher (P 0.05) in TAG, I-ID L, and VLDL as compared to the diabetic control but significantly higher (P<0.05) in TC and LDL as compared to diabetic control. However, the extract was observed to have a high significant level of TC, TG, HDL, LDL and VLDL compared to the Normal control. Result on weight showed a significant difference at week and week 2. Antihypercholesterolemic and antihypertigliceridemic effect were observed in this result. Results suggest that Solanum incanum has hypolipidemic effect and therefore makes it beneficial in the dietary management of cardiovascular complications associated with diabetes and that its consumptions are safe for humans.
METHOD FOR PRODUCTION OF ALPHA-AMYLASE IN RECOMBINANT BACILLUS

(54) METHOD FOR PRODUCTION OF Related U.S. Application Data ALPHA-AMYLASE IN RECOMBINANT BACILLUS (62) Division of application No. 09/684,337, filed on Oct. 10, 2000. (75) Inventors: Yun Chung Leung, Kowloon (HK); Wai Hung Lo, Kowloon (HK); Jeffery Publication Classification Errington, Oxford (GB) (51) Int. Cl. C12P 21/02; C12N 1/21; Correspondence Address: C12N 9/28; C12N 15/74 LEYDIG VOIT & MAYER, LTD (52) U.S. Cl. 435/202; 435/252.31; 435/472; 700 THIRTEENTH ST. NW 435/69.1
FIB/SEM Tomography of Wound Biofilm

Biofilm has a complex architecture and show high tolerance to host immune responses and antimicrobial agents [1]. Biofilm infection of chronic wounds often makes them very resistant to treatment, and can be a severe health problem in patients with compromised immune systems. Despite the extensive study of biofilm in the past 15 years [2], the pathogenic biofilm structures remain to be characterized. DualBeam FIB/SEM tomography is a suitable tool to investigate three-dimensional (3D) structures of biological materials at intermediate to high resolution. In order to understand the biofilm architecture in animal model and clinical chronic wound, we have studied a porcine pre-clinical wound model involving single-species and multi-species infection as well as chronic wound from a patient using FIB/SEM tomography.
nalytical methods for determination of sugars and sweetness of orticultural products — A review

The determination and quantification of sugars is important for quality control and assurance of horticultural produce. This review discusses analytical methods for determination of sugars and sweetness of fresh and processed fruit and vegetables, including the use of destructive and non-destructive instrumental techniques to evaluate sugar composition and characterize taste profile or sweetness. From the standard hand-held refractometer to the hydrometer, electronic tongue and high pressure liquid chromatography (HPLC) equipped with different detectors, a wide range of devices have been used to determine sugar composition and sweetness of many fruit and vegetable products. Although chromatographic techniques are very accurate and useful, they require extensive sample preparation based on solvent extraction and hence are generally time-consuming and expensive. Visible to near infrared spectroscopy (vis/NIRS) has been proposed as an interesting alternative to traditional methods due to its ear infrared spectroscopy yperspectral imaging lectronic tongue rapidity, simplicity, cost effectiveness and potential for routine analysis if proper calibration and validation steps were developed. Current trends favour analytical methods that are simple to use, quick and non-destructive. The prospects for using emerging technologies such as hyperspectral imaging and nuclear magnetic resonance for non-destructive assessment of sugar content and sweetness of fresh and processed horticultural food products are also discussed. © 2015 Elsevier B.V. All rights reserved.
1 PRELIMINARY STUDIES TO MEASURE DENITRIFICATION ENZYME ACTIVITY AND DENITRIFICATION RATE IN NEW ZEALAND PASTURE SOILS

Denitrification is a microbially mediated process in which nitrate is reduced to a number of gaseous products, including N2O and N2. It contributes about 60% of the total N2O emissions globally and is the primary process of N2O production in New Zealand pasture soils. In soils actual and potential denitrification rates are determined by acetylene (C2H2) inhibition (AI) of N2O reduction and by measuring denitrification enzyme activity (DEA) respectively. In this paper the term denitrification refers to emission of mixture of gases (N2O and N2) as the product of denitrification. A review of published papers on these methods raised some concerns about the effect on measured denitrification rate of nitrification inhibition caused by C2H2, and also the effect of high concentrations of chloramphenicol (added during the DEA assay) on the activity of the various reductase enzymes involved in denitrification. Therefore, preliminary studies were conducted to investigate these effects and to standardise these methods for future use. The experiments involved incubations in N2 atmosphere (O2 free) with and without C2H2, and DEA measurements with varying chloramphenicol concentrations (0-100 ppm). The AI technique was also used to assess denitrification in samples of surface and sub-surface of this pasture soil from control and urine applied plots, in order to observe the change in denitrification rate with incubation time, urine application and soil depth. The results of the preliminary experiment showed denitrification rate and DEA were higher for the soils incubated with C2H2 than without C2H2 and suggested C2H2 had little effect on N2O production (denitrification) during the measurement period. There was no significant effect of <10 ppm chloramphenicol concentration on DEA, however higher concentrations caused a reduction in measured DEA. Application of urine-N increased denitrification rate up to 24 hours of incubation followed by slower or no increase, in the surface and sub-surface soil. The findings of these preliminary experiments were used to develop the protocols for these methods for future use in research. Introduction Denitrification, an anaerobic microbial process that converts NO3 and NO2 to inert dinitrogen (N2), maintains the sustainability of an agricultural system. If incomplete, it contributes to global warming by emitting NO and N2O as intermediate products. There are numerous approaches to quantify denitrification, and all the existing approaches have some limitations (Groffman et al. 2006). These difficulties in measuring denitrification arise from its spatial and temporal variability, methodological restrictions and difficulty in quantifying the dominant end product N2 against its high ambient concentration in the atmosphere.
Alignment of Hyperspectral Images Using KAZE Features

Image registration is a common operation in any type of image processing, specially in remote sensing images. Since the publication of the scale–invariant feature transform (SIFT) method, several algorithms based on feature detection have been proposed. In particular, KAZE builds the scale space using a nonlinear diffusion filter instead of Gaussian filters. Nonlinear diffusion filtering allows applying a controlled blur while the important structures of the image are preserved. Hyperspectral images contain a large amount of spatial and spectral information that can be used to perform a more accurate registration. This article presents HSI–KAZE, a method to register hyperspectral remote sensing images based on KAZE but considering the spectral information. The proposed method combines the information of a set of preselected bands, and it adapts the keypoint descriptor and the matching stage to take into account the spectral information. The method is adequate to register images in extreme situations in which the scale between them is very different. The effectiveness of the proposed algorithm has been tested on real images taken on different dates, and presenting different types of changes. The experimental results show that the method is robust achieving image registrations with scales of up to 24 . 0 × .
Assessing the Impacts of Urbanization on Albedo in Jing-Jin-Ji Region of China

As an indicative parameter that represents the ability of the Earth’s surface to reflect solar radiation, albedo determines the allocation of solar energy between the Earth’s surface and the atmosphere, which plays an important role in both global and local climate change. Urbanization is a complicated progress that greatly affects urban albedo via land cover change, human heat, aerosol, and other human activities. Although many studies have been conducted to identify the effects of these various factors on albedo separately, there are few studies that have quantitatively determined the combined effects of urbanization on albedo. In this study, based on a partial derivative method, vegetation index data and nighttime light data were used to quantitatively calculate the natural climate change and human activities’ contributions to albedo variations in the Jing-Jin-Ji region, during its highest population growth period from 2001 to 2011. The results show that (1) 2005 is the year when urbanization starts accelerating in the Jing-Jin-Ji region; (2) albedo trends are equal to 0.0065 year−1 before urbanization and 0.0012 year−1 after urbanization, which is a reduction of 4/5; and (3) the contribution rate of urbanization increases from 15% to 48.4%, which leads to a decrease in albedo of approximately 0.05. Understanding the contribution of urbanization to variations in urban albedo is significant for future studies on urban climate change via energy balance and can provide scientific data for energy conservation policymaking.
Irrigation History Estimation Using Multitemporal Landsat Satellite Images: Application to an Intensive Groundwater Irrigated Agricultural Watershed in India

Groundwater has rapidly evolved as a primary source for irrigation in Indian agriculture. Over-exploitation of the groundwater substantially depletes the natural water table and has negative impacts on the water resource availability. The overarching goal of the proposed research is to identify the historical evolution of irrigated cropland for the post-monsoon (rabi) and summer cropping seasons in the Berambadi watershed (Area = 89 km2) of Kabini River basin, southern India. Approximately five-year interval irrigated area maps were generated using 30 m spatial resolution Landsat satellite images for the period from 1990 to 2016. The potential of Support Vector Machine (SVM) was assessed to discriminate irrigated and non-irrigated croplands. Three indices, Normalized Difference Vegetation Index (NDVI), Normalized Difference Moisture Index (NDMI) and Enhanced Vegetation Index (EVI), were derived from multi-temporal Landsat satellite images. Spatially distributed intensive ground observations were collected for training and validation of the SVM models. The irrigated and non-irrigated croplands were estimated with high classification accuracy (kappa coefficient greater than 0.9). At the watershed scale, this approach allowed highlighting the contrasted evolution of multiple-cropping (two successive crops in rabi and summer seasons that often imply dual irrigation) with a steady increase in the upstream and a recent decrease in the downstream of the watershed. Moreover, the multiple-cropping was found to be much more frequent in the valleys. These intensive practices were found to have significant impacts on the water resources, with a drastic decline in the water table level (more than 50 m). It also impacted the ecosystem: Groundwater level decline was more pronounced in the valleys and the rivers are no more fed by the base flow.
Global Analysis of Burned Area Persistence Time with MODIS Data

Biomass burning causes a non-permanent land cover change (burned area) through the removal of vegetation, the deposition of charcoal and ashes, and the exposure of soil; the temporal persistence of these changes is highly variable, ranging from a few weeks in savannas to years in forests. Algorithms for the generation of moderate-resolution (10–30 m) continental and global burned area maps have been prototyped in an effort to meet the needs of diverse users of fire information. Nevertheless, moderate-resolution sensors have reduced the temporal resolution (e.g., to 16 days for Landsat), which could potentially lead to omission errors, especially in ecosystems where the spectral signal associated with burning disappears quickly and cloud cover limits the number of valid observations. This study presents a global analysis of the burned area persistence time, defined as the duration of the spectral separability of the burned/unburned areas mapped by the MODIS MCD64 Global Burned Area Product. The separability was computed by analyzing time series of normalized burn ratio (NBR) from nadir BRDF-adjusted MODIS reflectances (MCD43 product). Results showed that, globally, the median burned area persistence time was estimated at 29 days, and 86.6% of the global area, as detected by MODIS, can only be detected accurately for up to 48 days. Thus, results indicate that burned area persistence time can be a limiting factor for global burned area mapping from moderate-resolution satellite sensors, which have a low temporal resolution (e.g., Landsat 16 days, Sentinel-2A/B 5 days).
Relation between Convective Rainfall Properties and Antecedent Soil Moisture Heterogeneity Conditions in North Africa

Recent observational studies have demonstrated the relevance of soil moisture heterogeneity and the associated thermally-induced circulation on deep convection and rainfall triggering. However, whether this dynamical mechanism further influences rainfall properties—such as rain volume or timing—has yet to be confirmed by observational data. Here, we analyze 10 years of satellite-based sub-daily soil moisture and precipitation records and explore the potential of strong spatial gradients in morning soil moisture to influence the properties of afternoon rainfall in the North African region, at the 100-km scale. We find that the convective rain systems that form over locally drier soils and anomalously strong soil moisture gradients have a tendency to initiate earlier in the afternoon; they also yield lower volumes of rain, weaker intensity and lower spatial variability. The strongest sensitivity to antecedent soil conditions is identified for the timing of the rain onset; it is found to be correlated with the magnitude of the soil moisture gradient. Further analysis shows that the early initiation of rainfall over dry soils and strong surface gradients yet requires the presence of a very moist boundary layer on that day. Our findings agree well with the expected effects of thermally-induced circulation on rainfall properties suggested by theoretical studies and point to the potential of locally drier and heterogeneous soils to influence convective rainfall development. The systematic nature of the identified effect of soil moisture state on the onset time of rainstorms in the region is of particular relevance and may help foster research on rainfall predictability.