SIRIS-Lab/unlabelled-sti-corpus huggingface dataset:
Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Some existing computational methods are used to infer protein targets of small molecules and can therefore be used to find new targets for existing drugs, with the goals of re-directing the molecule towards a different therapeutic purpose or explaining off-target effects due to multiple targeting. Inherent limitations, however, arise from the fact that chemical analogy is calculated on the basis of common frameworks or scaffolds and also because target information is neglected. The method we present addresses these issues by taking into account 3D information from both the ligand and the target.ElectroShape is an established method for ultra-fast comparison of the shapes and charge distributions of ligands that is validated here for prediction of on-target activities, off-target profiles and adverse effects of drugs and drug-like molecules taken from the DrugBank database.The method is shown to predict polypharmacology profiles and relate targets from two complementary viewpoints (ligand- and target-based networks).The open-access web tool presented here (http://ub.cbm.uam.es/chemogenomics/) allows interactive navigation in a unified 'pharmacological space' from the viewpoints of both ligands and targets. It also enables prediction of pharmacological profiles, including likely side effects, for new compounds. We hope this web interface will help many pharmacologists to become aware of this new paradigm (up to now mostly used in the realm of the so-called 'chemical biology') and encourage its use with a view to revealing 'hidden' relationships between new and existing compounds and pharmacologically relevant targets.
Toward ai systems that augment and empower humans by understanding us, our society and the world around us

The Humane AI initiative will develop the scientific foundations and technological breakthroughs needed to shape the ongoing artificial intelligence (AI) revolution. The goal is to design and deploy AI systems that enhance human capabilities and empower both individuals and society as a whole to develop AI that extends rather than replaces human intelligence. This vision fits very well into the ambitions articulated by the EC in its Communication on AI but cannot be achieved by legislation or political directives alone. Instead it needs fundamentally new solutions to core research problems in AI and human-computer interaction (HCI), especially to help people understand actions recommended or performed by AI systems. Challenges include: learning complex world models; building effective and fully explainable machine learning systems; adapting AI systems to dynamic, open-ended real-world environments (in particular robots and autonomous systems in general); achieving in-depth understanding of humans and complex social contexts; and enabling self-reflection within AI systems. The focus is on human-centered AI, with a strong emphasis on ethics, values by design, and appropriate consideration of related legal and social issues. The HumanE AI project will mobilize a research landscape far beyond the direct project funding and create a unique innovation ecosystem that offers substantial return on investment. It will result in significant disruption across its socio-economic impact areas, including Industry 4.0, health & well-being, mobility, education, policy and finance. It will spearhead the efforts required to help Europe achieve a step-change in AI uptake across the economy. The consortium, with 35 partners from 17 countries, including four large industrial members, will define the details of all aspects necessary to implement future projects in the topic, and mobilize major scientific, industrial, political and public support for the vision.
Retrieval of conifer leaf area index based on the optical physical model

Compared with the traditional remote sensing, multi-angle obersvation could get the detailed three-dimensional structural information of forest through different directional observations, which provides a new method for quantitative remote sensing. In this paper the look-up table was constructed according with the different kinds of remote sensing model. The mixed pixel model was used as TM/ETM+ data was used, and the appropriate physical model was used according to the different forest sense as CHRIS datawais used. Base on the model the look-up tables were constructed,and the leaf area index was retrieved from the different kinds of data making use of interpolation. Comparing the LAI (Leaf Area Index) with MODIS 15A2 LAI, the result showes that the multi-angle remote sensing can improve the precision of retrieval of conifer LAI, and there is a certain theoretical research and practical application value
Phase II trial of abiraterone acetate (AA) treatment for metastatic prostate cancer (PC) patients with a PSA of more than four following initial androgen deprivation therapy: SWOG S1014.

152 Background: Metastatic PC patients with a poor response to initial androgen deprivation therapy (ADT) as reflected by a PSA &gt; 4 ng/ml after 7 months of ADT have a poor prognosis. In the S9346 trial, about 25% of all enrolled patients had a PSA &gt; 4 ng/ml after 7 months of ADT with a subsequent median survival (OS) of 13 months. S1014 examined the efficacy of AA in this setting. Methods: Eligible patients with metastatic PC and a PSA of &gt; 4ng/ml between 6-12 months after starting ADT were treated with 1,000 mg of AA daily + 5 mg of prednisone twice daily. PSA could be rising or falling at the time of enrollment, but had to be &gt; 4 ng/ml. No chemotherapy or secondary hormonal therapies were allowed, except in patients receiving an anti-androgen at the time of enrollment, who were continued on this therapy. The primary endpoint was a PSA of ≤ 0.2ng/ml within 12 months of starting AA. The null hypothesis was a 5% rate and alternative was 20%, requiring 6 or more patients with PSA &lt; 0.2 ng/ml to conclude the regimen is promising (one-sided α=0.048, power=0.92). Results: Forty-one patients were enrolled between 7/2012 and 7/2013. One patient was deemed not analyzable due to not receiving any protocol treatment. Fourteen patients remain on treatment. Five (13%) patients achieved an undetectable PSA of ≤ 0.2ng/ml (95% CI 4%, 27%). Nine (23%) additional patients had PSA level &gt; 0.2 but &lt; 4 ng/ml. Twenty-one patients had no PSA response and six were not assessable and assumed to be non-responders. The median progression-free survival (PFS) was 17.4 months. There was one incident each of Grade 4 ALT elevation and rectal bleeding. Twelve patients reported Grade 3 adverse events as their worst level of severity. Conclusions: Although encouraged by 5 patients attaining “undetectable” PSA responses to AA in this poor prognosis setting, this study did not reach the protocol pre-specified level of 6 responses. OS and PFS will be updated with further follow-up. The therapy was generally well tolerated, without any clear signal of any unexpected toxicity. Clinical trial information: NCT01309672.
Thermodynamic evaluation for a small scale compressed air energy storage system by integrating renewable energy sources

The present work aims to store renewable energy from wind and sun in the form of compressed air. Several scenarios to find the best operating conditions for a small scale compressed air energy storage system has been analyzed in this paper. The results show a primary efficiency of 52% to 68% for a configuration in which the heat extracted from the air during compression is returned to it during expansion. While for a configuration in which the heat is used for other purposes the theoretical primary efficiency has been found between 37% and 51%, but in this configuration the system it's able to provide an important amount of hot and cold. According to consumer needs the current system can be configured to deliver hot, cold and electricity or only electricity.
Identifying Areas of the Visual Field Important for Quality of Life in Patients with Glaucoma

The purpose of this study was to create a vision-related quality of life (VRQoL) prediction system to identify visual field (VF) test points associated with decreased VRQoL in patients with glaucoma.VRQoL score was surveyed in 164 patients with glaucoma using the 'Sumi questionnaire'. A binocular VF was created from monocular VFs by using the integrated VF (IVF) method. VRQoL score was predicted using the 'Random Forest' method, based on visual acuity (VA) of better and worse eyes (better-eye and worse-eye VA) and total deviation (TD) values from the IVF. For comparison, VRQoL scores were regressed (linear regression) against: (i) mean of TD (IVF MD); (ii) better-eye VA; (iii) worse-eye VA; and (iv) IVF MD and better- and worse-eye VAs. The rank of importance of IVF test points was identified using the Random Forest method.The root mean of squared prediction error associated with the Random Forest method (0.30 to 1.97) was significantly smaller than those with linear regression models (0.34 to 3.38, p<0.05, ten-fold cross validation test). Worse-eye VA was the most important variable in all VRQoL tasks. In general, important VF test points were concentrated along the horizontal meridian. Particular areas of the IVF were important for different tasks: peripheral superior and inferior areas in the left hemifield for the 'letters and sentences' task, peripheral, mid-peripheral and para-central inferior regions for the 'walking' task, the peripheral superior region for the 'going out' task, and a broad scattered area across the IVF for the 'dining' task.The VRQoL prediction model with the Random Forest method enables clinicians to better understand patients' VRQoL based on standard clinical measurements of VA and VF.
POLYETHER CARBONATE POLYOL PRODUCTION METHOD.

The invention relates to a method for producing polyether carbonate polyols by attaching alkylene oxides and carbon dioxide to one or more H-functional starters in the presence of a double-metal cyanide catalyst, characterized in that (Î±) a suspending agent which contains no H-functional groups is provided in a reactor; (Ã) optionally, a moiety of alkylene oxide is added to the mixture from step (Î±) at temperatures of 90 to 150Â°C, and the addition of the alkylene oxide compound is then interrupted; and (Î³) one or more H-functional starters are continuously metered into the reactor during the reaction.
Efficiency analysis of sugarcane production systems in Thailand using data envelopment analysis

Abstract This study aims to analyze the performances of different sugarcane production systems of Thailand from the perspective of efficiency. Data Envelopment Analysis has been used to evaluate and compare the relative efficiencies of six sugarcane producing systems including lower northern, upper north eastern, lower north eastern, upper central, lower central and western regions in relation to the entire sugarcane production systems of the country. Moreover, this study analyses the efficiency of each production system separately to evaluate the variability in the performances within the region. The efficiency analysis indicates a huge potential for the improvement in the efficiency through reduction in the current pattern of farm inputs in the lower north, upper central and upper northeastern regions. The efficiency of all the other regions can also be improved by providing good management practices of sugarcane farms. The finding of this research indicates that there exist significant variabilities in efficiencies of different production regions which are mainly inversely influenced by the size of the farms and level of mechanization. This research also discusses some targeted policy interventions that can improve the regional performances of sugarcane production systems.
Di-tert-butyl containing semifluorinated poly(ether amide)s: Synthesis, characterization and gas transport properties

Abstract A newly designed diamine monomer, 1,4-bis-[{2′-trifluoromethyl 4′-(4″-aminophenyl)phenoxy}]2,5-di-t-butylbenzene, was successfully used to synthesize several polyamides (PAs) for membrane-based gas separation applications. All the synthesized polymers were soluble in many organic solvents and exhibited high molecular weight, high thermal stability (up to 431 °C and 466 °C in air and nitrogen respectively, for 10% weight loss) and high glass transition temperature (275–286 °C). Membranes obtained from these PAs were optically transparent (λcut-off=372–400 nm) and showed tensile strength up to 107 MPa. In general all the membranes showed very high permeability and high permselectivity for a pair of gases. The gas transport properties of the polymers have been correlated with their FFV interchain distance (d-spacing), diffusivity, solubility, and dielectric constant values.
Oxy-fuel combustion of pulverized fuels: Combustion fundamentals and modeling

Oxy-fuel combustion of pulverized fuels (PF), as a promising technology for CO2 capture from power plants, has gained a lot of concerns and also advanced considerable research, development and demonstration in the past years worldwide. The use of CO2 or the mixture of CO2 and H2O vapor as the diluent in oxy-fuel combustion, instead of N2 in conventional air–fuel combustion, induces significant changes to the combustion fundamentals, because of the great differences in the physical properties and chemical effects of the different diluents. Therefore, some fundamental issues and technological challenges need to be properly addressed to develop oxy-fuel combustion into an enabled technology. Computational Fluid Dynamics (CFD) modeling, which has been proven to be a very useful and cost-effective tool in research and development of conventional air–fuel combustion, is expected to play a similarly vital role in future development of oxy-fuel combustion technology. The paper presents a state-of-the-art review and an in-depth discussion of PF oxy-fuel combustion fundamentals and their modeling, which underpin the development of this promising technology. The focus is placed on the key issues in combustion physics (e.g., turbulent gas–solid flow, heat and mass transfer) and combustion chemistry (e.g., pyrolysis, gas phase combustion and char reactions), mainly on how they are affected in oxy-fuel conditions and how they are modeled and implemented into CFD simulations. The system performance of PF oxy-fuel combustion is also reviewed. Finally, the current status of PF oxy-fuel combustion fundamentals and modeling is concluded and the research needs in these regards are suggested.
Global biological productivity during abrupt climate change

Atmospheric oxygen (O2) is an essential component for life. The global biological O2 productivity has changed with Earth's climate change and, at the same time, has affected to global biosphere. Therefore, understanding how global biological O2 productivity responds to abrupt climate change is important to project future climate and environment change. However, former studies have been focused on global O2 productivity change over the glacial-interglacial transitions, mainly due to insufficient temporal resolution of existing data. This project aims to reconstruct the global primary productivity change over the Heinrich Stadial (HS). HS events are naturally occuring abrupt climate changes in the last glacial triggered by abrupt input of glacial meltwater into the North Atlantic Ocean. In this project, a new high-resolution record of triple oxygen isotopes of air O2 and COS concentrations will be produced throughout the HS events 1 to 5 using polar ice cores. Then the major controls and mechanisms will be explored by a series of sensitivity experiments using climate models with different complexities. This project will be carried out at the section of Physics of Ice, Climate and Earth at Niels Bohr Institute (PICE, University of Copenhagen). PICE equips the state of art analytical instruments and has developed the novel methods to study trace gas and isotopes in ice cores. The supervisor is a world expert of the triple oxygen isotopes of air O2 in ice cores. This project plans a secondment to Laboratory for Sciences of Climate and Environment (LSCE, University of Paris Saclay) for sensitivity experiments using climate models. LSCE is a leading institution of paleoclimate modelling, which allows a better understanding of major control mechanisms of the past productivity change.
Study on the Interaction between Gadolinium(III) Aminopolycarboxlicacid Complex and Bovine Serum Album by Spectroscopic Methods

A novel gadolinium diethylenetriamine-N, N-bis (2-acetamide benzoic acid)-N, N-bisacetic acid complex has been synthesized and characterized by elemental analysis, infrared spectrum, ultraviolet spectroscopy and thermal analysis. The interaction between Gd 3+ and aminopolycarboxlicacid ligand was investigated by fluorescence titration. The binding constant of this complex is calculated to be 1.2018×10 4 L·mol -1 , and binding stoichiometry is 1:1. Fluorescence spectra was also used to study the interaction between Gd (III) complex and bovine serum album (BSA). The results showed that Gd (III) complex can effectively quench the intrinsic fluorescence of BSA via static quenching. According to Stern-Volmer equation and Linewerver-Burk equation, the binding constant is calculated to be 3.7491×10 4 L·mol -1 and binding site is about 1.0.
Biosynthesis of silver nanoparticle from leaf extract of Desmodium gangeticum (L.) DC. and its biomedical potential

An aqueous leaf extract of Desmodium gangeticum was employed to synthesize silver nano particles. Rapid formation of stable silver nanoparticles were observed on exposure of the aqueous leaf extract with solution of silver nitrate. The silver nanoparticles were characterized by UV-visible spectroscopy, scanning electron microscopy, energy dispersive X-ray analysis and transmission electron microscopy (TEM), and Fourier Transform Infra-Red spectroscopy (FTIR) UV-visible spectroscopy, scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDAX), transmission electron microscopy (TEM), and Fourier Transform Infra-Red spectroscopy (FTIR). UV-visible spectrum of the aqueous medium peaked at 450 nm corresponding to the plasmon absorbance of silver nanoparticles. SEM analysis revealed the spherical shape of the particles with sizes ranging from 18 to 39 nm and the EDAX spectrum confirmed the presence of silver along with other elements in the plant metabolite. Further, these biologically synthesized nanoparticles were found to be highly toxic against pathogenic bacteria Escherichia coli, thus implying significance of the present study in production of biomedical products.
Body unit for e.g. lamps, for shining device at e.g. roadside, has current distribution part for distributing operating current that is received from outside via cable, and shining modules receiving current and emitting light

The body unit (110) has a current distribution part for distributing operating current i.e. direct current (DC) current, that is received from outside via an individual cable (C) with an individual positive wire and an individual negative wire. Multiple shining modules receive the operating current and emit light. An acquisition part collects and detects the operating current supplied to a distributed state and the shining modules. The shining modules comprise LED modules. A steering box unit (130) comprises a current transformation part, a control part and a communication part. An independent claim is also included for a shining device comprising a lamp body holding unit holding a lamp body unit.
CONDUIT INSERT FOR OPTICAL FIBER CABLE

A flexible innerduct structure (10) is configured to contain a cable within a conduit. The innerduct structure includes a pair of adjacent strip-shaped layers of flexible material (20, 22) that are joined along their longitudinal edges (24) to define a channel (14) through which the cable can extend longitudinally through the innerduct structure between the layers. The adjacent layers have differing widths between their longitudinal edges, whereby the wider layer bulges away from the narrower layer to impart an open configuration to the channel. Other features of the innerduct structure relate to the material of which it is formed. Such features include the structure of the material, such as a woven structure, and further include properties such as melting point, tensile strength, elongation, coefficient of friction, crimp resistance and compression recovery.
FLAG FREE CHEMICAL CAPTURE DETECTION

A method for label-free detection of chemical capture using a SERS substrate is disclosed. Also provided are methods of obtaining a suitably functionalised SERS substrate.
Forward trijet production in proton–nucleus collisions

Using the formalism of the light-cone wave function in perturbative QCD together with the hybrid factorization, we compute the cross-section for three particle production at forward rapidities in proton-nucleus collisions. We focus on the quark channel, in which the three produced partons -- a quark accompanied by a gluon pair, or two quarks plus one antiquark -- are all generated via two successive splittings starting with a quark that was originally collinear with the proton. The three partons are put on-shell by their scattering off the nuclear target, described as a Lorentz-contracted "shockwave". The three-parton component of the quark light-cone wave function that we compute on this occasion is also an ingredient for other interesting calculations, like the next-to-leading order correction to the cross-section for the production of a pair of jets.
Fabrication of polysaccharides-protein complex nano-hybrid scaffold as regenerative biomaterial for bone tissue engineering

The development of new biomaterials in bone tissue engineering requires an interdisciplinary joint-venture combining material and biomedical sciences. The aim of the regenerative biomaterial is to repair the functional defect or damages by generation of a bone substitute. The biomaterial has to be highly engineered at the molecular level to mimic the function of the extracellular matrix including complex cell-material interactions and physical properties of the scaffold. The focus of this proposal is to fabricate an organic-inorganic complex nanohybrid scaffold as a bone implant for applications in tissue engineering. The nanohybrid scaffold is based on three components: an inorganic particle containing biological carrier molecules (BCM), polysaccharide (cellulose) and protein (collagen). Layered-double hydroxides (LDH) inorganic particles will be functionalized with BCM allowing controlled release of biological molecules that will direct cell-material interactions. Polysaccharides (Pol)–Protein (Pro) biomaterials reinforced with LDH-BCM will be fabricated and tested in ectopic bone formation analysis technology which will translate to clinical trials. In essence, Pol-PrO complex reinforced LDH-BCM Nanohybrid Scaffold (PONS) will be developed as regenerative biomaterial in bone tissue engineering and will incorporate cutting edge stem cell technologies, engineering of advanced materials and controlled delivery of biomolecules in vitro and in vivo.
MULTI-ANGLE IMAGER

A multi-angle imager (10) comprises an imaging array (Mij) configured to receive light beams (Li) via one or more entrance pupils (A1) according to distinct fields of view (Vi) of an object (P0) along each of multiple entry angles (αi). The imaging array (Mij) comprises multiple imaging branches (M1j, M2j) configured to form respective optical paths for the light beams (L1,L2) through the imager (10) for imaging respective subsections (S1,S2) of the object (P0). Each imaging branch (M1j) comprises a distinct set of optical elements (M11,M21) configured to receive the respective light beam (L1) along the respective entry angle (α1) and redirect the respective light beam (L1) towards the imaging plane (P1). The light beams (L1,L2) from each of the multiple imaging branches (M1j,M2j) are redirected to travel in a common direction (y) between the imaging array (Mij) and the imaging plane (P1).