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Wyniki wyszukiwania dla: Binary QSAR models
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublikacjaExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Determination of Odor Intensity of Binary Gas Mixtures Using Perceptual Models and an Electronic Nose Combined with Fuzzy Logic
PublikacjaMeasurement and monitoring of air quality in terms of odor nuisance is an important problem. From a practical point of view, it would be most valuable to directly link the odor intensity with the results of analytical air monitoring. Such a solution is offered by electronic noses, which thanks to the possibility of holistic analysis of the gas sample, allow estimation of the odor intensity of the gas mixture. The biggest problem...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublikacjaThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Functional specialisation and economic upgrading in GVCs
Dane BadawczeThe dataset collected for selected Central Eastern European (CEE) countries (CZE, EST, HUN, LVA, LTU, POL, SVK, SVN) contains country-level and sector-level observations for the project implementation linked to the concept of functional specialization of economies. The aim of the project is to identify patterns of functional specialisation in global...
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SegSperm - a dataset of sperm images for blurry and small object segmentation
Dane BadawczeMany deep learning applications require figure-ground segmentation. The performance of segmentation models varies across modalities and acquisition settings.
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublikacjaA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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QSAR & COMBINATORIAL SCIENCE
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Revalorization of the Szewalski binary vapour cycle
PublikacjaThe aim of the paper is to revalorizate of the Szewalski binary vapour cycle by analysing thermodynamical and operational parameters of this cycle. This was carried by accessible numerical CFM (Computational Flow Mechanics) codes type, by step-by-step modeling of separates apparatus. The binary vapour cycle is providing steam as the working fluid in the high temperature part of the cycle, while another fluid - a low boiling point...
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Binary-Encounter Model for Direct Ionization of Molecules by Positron-Impact
PublikacjaWe introduce two models for the computation of direct ionization cross sections by positron impact over a wide range of collision energies. The models are based on the binary-encounter-Bethe model and take into account an extension of the Wannier theory. The cross sections computed with these models show good agreement with experimental data. The extensions improve the agreement between theory and experiment for collision energies...
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Models in spatial development
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Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives
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Exergy Losses in the Szewalski Binary Vapor Cycle
PublikacjaIn this publication, we present an energy and exergy analysis of the Szewalski binary vapor cycle based on a model of a supercritical steam power plant. We used energy analysis to conduct a preliminary optimization of the cycle. Exergy loss analysis was employed to perform a comparison of heat-transfer processes, which are essential for hierarchical cycles. The Szewalski binary vapor cycle consists of a steam cycle bottomed with...
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Novel 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives as potent anticancer agents – Synthesis, molecular structure, QSAR studies and metabolic stability
PublikacjaA series of new 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The obtained results indicated that these compounds display prominent cytotoxic effect. The best anticancer properties have been observed for derivatives...
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Thermodynamic Characteristics of Phenacetin in Solid State and Saturated Solutions in Several Neat and Binary Solvents
PublikacjaThe thermodynamic properties of phenacetin in solid state and in saturated conditions in neat and binary solvents were characterized based on differential scanning calorimetry and spectroscopic solubility measurements. The temperature-related heat capacity values measured for both the solid and melt states were provided and used for precise determination of the values for ideal solubility, fusion thermodynamic functions, and...
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Binary Mixtures of Selected Bisphenols in the Environment: Their Toxicity in Relationship to Individual Constituents
PublikacjaBisphenol A (BPA) is one of the most popular and commonly used plasticizer in the industry. Over the past decade, new chemicals that belong to the bisphenol group have increasingly been used in industrial applications as alternatives to BPA. Nevertheless, information on the combined effects of bisphenol (BP) analogues is insufficient. Therefore, our current study aimed to find the biological response modulations induced by the...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublikacjaA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublikacjaBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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GRAPHICAL MODELS
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STOCHASTIC MODELS
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Spectral density distribution moments as novel descriptors for QSAR/QSPR
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Marek Czachor prof. dr hab.
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Systematic approach to binary classification of images in video streams using shifting time windows
Publikacjain the paper, after pointing out of realistic recordings and classifications of their frames, we propose a new shifting time window approach for improving binary classifications. We consider image classification in tewo steps. in the first one the well known binary classification algorithms are used for each image separately. In the second step the results of the previous step mare analysed in relatively short sequences of consecutive...
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Lossless Compression of Binary Trees with Correlated Vertex Names
PublikacjaCompression schemes for advanced data structures have become the challenge of today. Information theory has traditionally dealt with conventional data such as text, image, or video. In contrast, most data available today is multitype and context-dependent. To meet this challenge, we have recently initiated a systematic study of advanced data structures such as unlabeled graphs [1]. In this paper, we continue this program by considering...
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A comparison of geometric analogues of holographic reduced representations, original holographic reduced representations and binary spatter codes
PublikacjaGeometric Analogues of Holographic Reduced Representations (GA HRR) employ role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space and complex statements belong to a hierarchy of multivectors. The paper reports a battery of tests aimed at comparison of GA HRR with Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). Firstly, we perform a test of...
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Ferromagnetism in Pr-rich binary Pr7Ru3 intermetallic compound
PublikacjaWe present the synthesis and experimental characterization of the binary intermetallic compound Pr7Ru3. The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr7Ru3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1)...
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Approximation Strategies for Generalized Binary Search in Weighted Trees
PublikacjaWe consider the following generalization of the binary search problem. A search strategy is required to locate an unknown target node t in a given tree T. Upon querying a node v of the tree, the strategy receives as a reply an indication of the connected component of T\{v} containing the target t. The cost of querying each node is given by a known non-negative weight function, and the considered objective is to minimize the total...
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Impact of selected drugs and their binary mixtures on the germination of Sorghum bicolor (sorgo) seeds
PublikacjaThe aim of this study was to assess the toxicological potential of binary drug mixtures and individual drugs under different pH conditions with different inorganic ion additions on the germination of Sorghum bicolor (sorgo) seeds. To assess whether the given drug mixtures were more phytotoxic than the individual compounds, concentration addition (CA) and independent action (IA) approaches were applied to estimate the predicted...
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On the production of electricity in Poland using a geothermal binary power plant - A thermodynamic overview - Part I
PublikacjaPoland has a significant potential of geothermal energy. However, the high-temperature sources that are needed to drive power plants are found in relatively few places. Therefore, the objective of this paper is to consider any location in the northern part of Poland as a possible place to build a binary power plant. A scientific research was confirmed the existence of an elevated temperature gradient in this region. The hot rocks...
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Excess molar volume and viscosity deviation for binary mixtures of gamma-butyrolactone with dimethyl sulfoxide
PublikacjaThe densities of binary liquid mixtures of dimethyl sulfoxide and gamma-butyrolactone at (293.15, 298.15, 303.15 and 313.15) K and viscosity at T=298.15 K have been measured at atmospheric pressure over theentire range of concentration. From these data the excess molar volumes VE at (293.15, 298.15, 303.15 and 313.15) K and the viscosity deviation, the excess entropy, and the excess Gibbs energy of activation for viscous flow at...
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Reversible data hiding in encrypted DICOM images using sorted binary sequences of pixels
PublikacjaIn this paper, a novel reversible data hiding method for encrypted DICOM images is proposed. The method utilizes binary decomposition of the input data paired with a sorting process of the obtained binary sequences to ensure efficient data embedding in each predefined data block for specific most significant bit (MSB) planes while exploiting the properties of run-length encoding. The proposed scheme is lossless, and based on the...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublikacjaDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublikacjaTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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[AEiE] Selected topics of electrical engineering - models of electrical machines
Kursy Online{mlang pl} Dyscyplina: automatyka, elektronika i elektrotechnika Zajęcia fakultatywne dla doktorantów II roku Prowadzący: dr hab. inż. Andrzej Wilk, prof. PG, prof. dr hab. inż. Zbigniew Krzemiński Liczba godzin: 15 Forma zajęć: wykład {mlang} {mlang en} Discipline: control, electronic and electrical engineering Facultative course for 2nd-year PhD students Academic teachers: dr hab. inż. Andrzej Wilk, prof. PG, prof....
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An Efficient Noisy Binary Search in Graphs via Median Approximation
PublikacjaConsider a generalization of the classical binary search problem in linearly sorted data to the graph-theoretic setting. The goal is to design an adaptive query algorithm, called a strategy, that identifies an initially unknown target vertex in a graph by asking queries. Each query is conducted as follows: the strategy selects a vertex q and receives a reply v: if q is the target, then =, and if q is not the target, then v is a...
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High-Speed Binary-to-Residue Converter Design Using 2-Bit Segmentation of the Input Word
PublikacjaIn this paper a new approach to the design of the high-speed binary-to-residue converter is proposed that allows the attaining of high pipelining rates by eliminating memories used in modulo m generators. The converter algorithm uses segmentation of the input binary word into 2-bit segments. The use and effects of the input word segmentation for the synthesis of converters for five-bit moduli are presented. For the number represented...
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Disease Models & Mechanisms
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Kinetic and Related Models
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Language Models in Speech Recognition
PublikacjaThis chapter describes language models used in speech recognition, It starts by indicating the role and the place of language models in speech recognition. Mesures used to compare language models follow. An overview of n-gram, syntactic, semantic, and neural models is given. It is accompanied by a list of popular software.
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Models of Structures in Didactics
PublikacjaThe final aim of teaching students subjects, such as structural mechanics, reinforced concrete, and steel structures is to teach them how structures work in a given building as well as to provide them with skills enabling them to calculate and design structures. The behavioral model of the structure, contrary to the architectural model, which focuses mainly on the external form of the building, shows workings from both the static...
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Bridging the gap between business process models and use-case models
PublikacjaToday's software development methodologies are equipped with a plethora of methods and techniques for business process engineering and Requirements Engineering. However, heavy investments in IT have not brought forth expected results. What seems to be lacking is a systematic approach that consolidates both disciplines to gain a synergistic effect. To address this challenge we extend Use-Case Driven Approach (UCDA) by binding use...
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Blood–brain barrier permeability mechanisms in view of quantitative structure–activity relationships (QSAR)
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublikacjaElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Different design aspects of an Organic Rankine Cycle turbine for electricity production using a geothermal binary power plant
PublikacjaIn recent years, pressure has been growing to increase the share of renewable energy sources in electricity generation, which may offer opportunities for the development of geothermal energy in regions that have been so far considered unprofitable in this respect. One such country currently undergoing an energy transition is Poland in which low-temperature geothermal resources are currently used for district heating and recreation...
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Exploring the Solubility Limits of Edaravone in Neat Solvents and Binary Mixtures: Experimental and Machine Learning Study
PublikacjaThis study explores the edaravone solubility space encompassing both neat and binary dissolution media. Efforts were made to reveal the inherent concentration limits of common pure and mixed solvents. For this purpose, the published solubility data of the title drug were scrupulously inspected and cured, which made the dataset consistent and coherent. However, the lack of some important types of solvents in the collection called...
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Comparison of technology adoption models
PublikacjaThere are several technology adoption models, that try to explain, how and why the technologies are adopted and used. Among those, that are widely used to explain, how the older adults accept technologies, there are some general models and models specific to the group of older users. Among the general ones I would recommend paying attention to the following models: Technology Acceptance Model (TAM) proposed by Davis...
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Kriging Models for Microwave Filters
PublikacjaSurrogate modeling of microwave filters’ response is discussed. In particular, kriging is used to model either the scattering parameters of the filter or the rational representation of the filter’s characteristics. Surrogate models for these two variants of kriging are validated in solving a microwave filter optimization problem. A clear advantage of surrogate models based on the rational representation over the models based on scattering...
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Multibody models for gait analysis
PublikacjaThe aim of this study was to create multibody biomechanical models to analyze a normal gait of the human. Proposed models can be used to identify joint moments of the lower limbs during normal gait in the single and double support phases. Applying Newton-Euler formulation, following planar models were developed: 1) a mathematical 6DOF model describing a gait in the sagittal plane of the body for single support phase and double...
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Surface properties and photocatalytic activity of KTaO3, CdS, MoS2 semiconductors and their binary and ternary semiconductor composites
PublikacjaSingle semiconductors such as KTaO3, CdS MoS2 or their precursor solutions were combined to form novel binary and ternary semiconductor nanocomposites by the calcination or by the hydro/solvothermal mixed solutions methods, respectively. The aim of this work was to study the influence of preparation method as well as type and amount of the composite components on the surface properties and photocatalytic activity of the new semiconducting...
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Bees Detection on Images: Study of Different Color Models for Neural Networks
PublikacjaThis paper presents an approach to bee detection in video streams using a neural network classifier. We describe the motivation for our research and the methodology of data acquisition. The main contribution to this work is a comparison of different color models used as an input format for a feedforward convolutional architecture applied to bee detection. The detection process has is based on a neural binary classifier that classifies...