Search results for: qsar
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QSAR, QSPR and QSRR in Terms of 3-D-MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues
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Spectral density distribution moments as novel descriptors for QSAR/QSPR
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Activity evaluation of some psychoactive drugs with the application of QSAR/QSPR modeling methods
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Characterization of antimicrobial and hemolytic properties of short synthetic cationic lipopeptides based on QSAR/QSTR approach
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The study of salting-out thin-layer chromatography and their application on QSRR/QSAR of some macrolide antibiotics
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QSAR & COMBINATORIAL SCIENCE
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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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QSAR Analysis of Compounds Exhibiting General Anesthetics’ Properties
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SAR AND QSAR IN ENVIRONMENTAL RESEARCH
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Biological Activity of Compounds Exhibiting Local Anesthetics's Properties Evaluated by QSAR Approach
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QSAR Analysis of Selected Antimicrobial Structures Belonging to Nitro-derivatives of Heterocyclic Compounds
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SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models
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Blood–brain barrier permeability mechanisms in view of quantitative structure–activity relationships (QSAR)
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Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
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Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA 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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The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
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Local chirality measures in QSPR : IR and VCD spectroscopy
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QSPR analysis of some agonists and antagonists of α-adrenergic receptors
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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme
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QSRR Evaluation of the New Anticancer Sulfonamides in View of the cis-trans Isomerism
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublicationA 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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Review of Segmentation Methods for Coastline Detection in SAR Images
PublicationSynthetic aperture radar (SAR) images acquired by airborne sensors or remote sensing satellites contain the necessary information that can be used to investigate various objects of interest on the surface of the Earth, including coastlines. The coastal zone is of great economic importance and is also very densely populated. The intensive and increasing use of coasts and changes of coastlines motivate researchers to try to assess...
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Object-oriented approach to oil spill detection using ENVISAT ASAR images
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Badania przyczyn uszkodzenia wału śrubowego jednostki ''Pasat'' (SAR)
PublicationWykonano badania przyczyn wystąpienia korozji na wale śrubowym jednostki typu SAR. Opisano mechanizm zjawiska i zaproponowano środki zaradcze.
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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
PublicationA 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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Classification of Sea Going Vessels Properties Using SAR Satellite Images
PublicationThe aim of the project was to analyze the possibility of using machine learning and computer vision to identify (indicate the location) of all sea-going vessels located in the selected area of the open sea and to classify the main attributes of the vessel. The key elements of the project were to download data from the Sentinel-1 satellite [1], download data on the sea vessels [2], then automatically tag data and develop a detection...
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Coastal zone monitoring using Sentinel-1 SAR polarymetry data
PublicationIn recent years the role of the surveillance and security of Polish boundaries has significantly increased. Polish coastal zone monitoring requires various approaches using various technological means in order to ensure the protection of Polish boundaries. In this paper, the authors discuss and present alternatives to underwater surveillance methods of coastal area analysis and monitoring using data retrieved from the newly developed...
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The comparative study of micellar TLC and RP-TLC as potential tools for lipophilicity assessment based on QSRR approach
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An object-based SAR image iceberg detection algorithm applied to the Amundsen Sea
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Floodsar: Automatic mapping of river flooding extent from multitemporal SAR imagery
PublicationFloodsar is an open-source tool for automatic mapping of the flood extent from a time series of synthetic aperture radar (SAR) imagery. Floodsar is unsupervised, however, it requires defining the parameters search space, geographical area of interest, and some river gauge observations (e.g. water levels or discharges) time series that overlap temporarily with the SAR imagery. Applications of Floodsar are mainly in real-time monitoring...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Application of reversed-phase thin layer chromatography and QSRR modelling for prediction of protein binding of selected β-blockers
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User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublicationTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
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Floodplain inundation Mapping using SAR Scattering Coefficient Thresholding and Observed Discharge Data
PublicationInundation area time series are important for wetlands monitoring and hydrological model validation. This study is conducted in Biebrza floodplain, which is a natural wetland with complex inundation generation processes. In order to map 2014-2018 series of inundation in the floodplain we test our automatic thresholding method on Sentinel 1 data. The threshold value is optimized using correlation of the inundation area with observed...
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Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility
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Modeling of small molecule's affinity to phospholipids using IAM-HPLC and QSRR approach enhanced by similarity-based machine algorithms
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Systemy łączności dla potrzeb Morskiej Służby Poszukiwania i Ratownictwa SAR (Search And Rescue)
PublicationW artykule przedstawiono systemy łaczności alarmowej i operacyjnej SAR, dokonując krytycznej oceny aktualnego stanu łączności operacyjnej. W tym świetle scharakteryzowano konieczną modernizację tego stanu.
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Synthesis and SAR-study for novel arylpiperazine derivatives of 5-arylidenehydantoin with α1-adrenoceptor antagonistic properties
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Flood Classification in a Natural Wetland for Early Spring Conditions Using Various Polarimetric SAR Methods
PublicationAbstract--- One of the major limitations of remote sensing flood detection is the presence of vegetation. Our study focuses on a flood classification using Radarsat-2 Quad-Pol data in a natural floodplain during leafless, dry vegetation (early spring) state. We conducted a supervised classification of a data set composed of nine polarimetric decompositions and Shannon entropy followed by the predictors' importance estimation to...
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On the Role of Polarimetric Decomposition and Speckle Filtering Methods for C-Band SAR Wetland Classification Purposes
PublicationPrevious wetlands studies have thoroughly verified the usefulness of data from synthetic aperture radar (SAR) sensors in various acquisition modes. However, the effect of the processing parameters in wetland classification remains poorly explored. In this study, we investigated the influence of speckle filters and decomposition methods with different combinations of filter and decomposition windows sizes on classification accuracy....
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Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs
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Flavonoids as tyrosinase inhibitors in in silico and in vitro models: basic framework of SAR using a statistical modelling approach
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Synthesis and SAR Studies of Antibacterial Peptidyl Derivatives Based upon the Binding Site of Human Cystatin C
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GB-SAR in the Diagnosis of Critical City Infrastructure—A Case Study of a Load Test on the Long Tram Extradosed Bridge
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Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Application of multivariate mathematical-statistical methods to compare reversed-phase thin-layer and liquid chromatographic behaviour of tetrazolium salts in Quantitative Structure-Retention Relationships (QSRR) studies
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Potential of Polish R&D industry in the context of prototyping, design, development and control of a dedicated national satellite SAR system for marine ecosystem monitoring. Technical paper - preliminary study
Publicationpace technology is currently one of the most important elements in the advance of information societies and knowledge-based economies all over the world. The European Space Agency (ESA) is in the focal point of European space activities, while the European Union provides strong financial support for the development of space technologies and applications in its flagship programs. In a domestic scope, the Polish Space Agency (POLSA)...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublicationThe 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...