Relevant bibliographies by topics / PaDEL descriptors

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'PaDEL descriptors'

Author: Grafiati
Published: 3 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "PaDEL descriptors"

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Yap, Chun Wei. "PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints." Journal of Computational Chemistry 32, no. 7 (2010): 1466–74. http://dx.doi.org/10.1002/jcc.21707.

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Babatunde, Olasupo Sabitu Babatunde, Adamu Uzairu, Gideon Adamu Shallangwa, and Sani Uba. "THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS." Journal of Engineering and Exact Sciences 6, no. 2 (2020): 0107–28. http://dx.doi.org/10.18540/jcecvl6iss2pp0107-0128.

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A theoretical bioinformatic investigation was carried out on some Inhibitors of serotonin transporter (SERT) of Phenyl piperidine derivatives using Density Functional Theory (DFT/B3LYP/6-31G*) at ground state with Spartan 14 V1.1.4 software in modeling the antipsychotic activity of the compounds. The molecular descriptors were computed using the PaDEL-Descriptor software 2.20 version. Penta-parametric Multi-linear regression models were developed using the MLR-GFA for selecting the most important descriptors. The statistical parameters for the best model are; R2Train= 0.8572, R 2adj = 0.8274,
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Papa, Ester, Alessandro Sangion, Olivier Taboureau, and Paola Gramatica. "Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure." International Journal of Quantitative Structure-Property Relationships 3, no. 2 (2018): 49–60. http://dx.doi.org/10.4018/ijqspr.2018070104.

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In this article, Quantitative Structure Activity Relationships (QSAR) were generated to link the structure of over 120 heterogeneous drugs to rat hepatotoxicity. Existing studies, performed on the same data set, could not highlight relevant structure-activity relationships, and suggested models for the prediction of hepatotoxicity based on genomic data. Binary activity responses were used for the development of classification QSARs using theoretical molecular descriptors calculated with the software PaDEL-Descriptor. A statistically powerful QSAR based on six descriptors was generated by using
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Narayana Moorthy, N. S. Hari, Silvia A. Martins, Sergio F. Sousa, Maria J. Ramos, and Pedro A. Fernandes. "Classification study of solvation free energies of organic molecules using machine learning techniques." RSC Adv. 4, no. 106 (2014): 61624–30. http://dx.doi.org/10.1039/c4ra07961b.

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Classification models to predict the solvation free energies of organic molecules were developed using decision tree, random forest and support vector machine approaches and with MACCS fingerprints, MOE and PaDEL descriptors.
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Pramanik, Subrata, and Kunal Roy. "Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool “PaDEL-Descriptor”." Environmental Science and Pollution Research 21, no. 4 (2013): 2955–65. http://dx.doi.org/10.1007/s11356-013-2247-z.

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Roy, Partha Pratim, Jagadish Singh, and Supratim Ray. "Exploring QSAR of Some Antitubercular Agents." International Journal of Quantitative Structure-Property Relationships 3, no. 1 (2018): 25–42. http://dx.doi.org/10.4018/ijqspr.2018010102.

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The in vitro vero cell cytotoxicity of 93 antitubercular compounds belonging to the classes of chiral pentaamines, bis-cyclic guanidines, bis-cyclic thioureas, bis-cyclic piperazines, and quinolylhydrazones has been modeled in the present quantitative structure-activity relationship (QSAR) study. Genetic function approximation followed by multiple linear regression (GFA-MLR) based on the mean absolute error (MAE) based criteria was used as the chemometric tool for the model development using 2D descriptors available from open source PaDEL-Descriptor. The developed model was statistically robus
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Padala, Jaswanthi, Shaheen Begum, Bharathi Koganti, and Arifa Begum S. K. "Exploring Quantitative Structure-Activity Relationships (QSARs) for Urea-Based Dual FAAH and sEH Inhibitors." International Journal of Quantitative Structure-Property Relationships 7, no. 2 (2022): 1–17. http://dx.doi.org/10.4018/ijqspr.290013.

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Several urea-based compounds have been reported as dual inhibitors of Fatty acid amide hydrolase (FAAH) and Soluble epoxide hydrolase (sEH) enzymes which have potential as anti-inflammatory and antinociceptive agents. QSAR studies were performed on the urea analogs to identify the molecular descriptors influencing the FAAH and sEH inhibitory activity using Small Dataset Modeler tool. Molecular descriptors (1D &2D) were computed using PaDEL-Descriptor software. A set of forty-eight compounds was used in the present study. Statistically significant models were derived for both the enzymes [p
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Yılmaz, Özlem, Enis Gumustas, and Ayça Çakmak Pehlivanlı. "A Hybrid Metaheuristic based Feature Selection Framework for In-silico Mutagenicity Prediction." Journal of Intelligent Systems: Theory and Applications 7, no. 2 (2024): 116–28. http://dx.doi.org/10.38016/jista.1468153.

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Mutagenicity is both a toxic risk to humans and an indicator of carcinogenicity. Hence, estimating mutagenicity in the early stages of drug design is crucial to minimize last-stage failures and withdrawals in drug discovery. Recently, in-silico methods have started to play critical and essential roles in the drug development process because they are low cost and low effort procedures. This study aims to predict mutagenicity of chemicals using in-silico methods. To achieve this goal, a two-phased flexible framework was proposed: 1) searching the effective and representative descriptors subset w
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Ashraf, Faisal Bin, Sanjida Akter, Sumona Hoque Mumu, Muhammad Usama Islam, and Jasim Uddin. "Bio-activity prediction of drug candidate compounds targeting SARS-Cov-2 using machine learning approaches." PLOS ONE 18, no. 9 (2023): e0288053. http://dx.doi.org/10.1371/journal.pone.0288053.

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The SARS-CoV-2 3CLpro protein is one of the key therapeutic targets of interest for COVID-19 due to its critical role in viral replication, various high-quality protein crystal structures, and as a basis for computationally screening for compounds with improved inhibitory activity, bioavailability, and ADMETox properties. The ChEMBL and PubChem database contains experimental data from screening small molecules against SARS-CoV-2 3CLpro, which expands the opportunity to learn the pattern and design a computational model that can predict the potency of any drug compound against coronavirus befor
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Amin, Sk Abdul, and Shovanlal Gayen. "Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”." Journal of Taibah University for Science 10, no. 6 (2016): 896–905. http://dx.doi.org/10.1016/j.jtusci.2016.04.009.

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Dissertations / Theses on the topic "PaDEL descriptors"

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Collares, Paula Renata Lucas. ""D'este viver aqui neste papel descripto": memória, trauma e infância em António Lobo Antunes (2008-2012)." Pontifícia Universidade Católica do Rio Grande do Sul, 2015. http://hdl.handle.net/10923/7420.

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Made available in DSpace on 2015-06-24T02:06:48Z (GMT). No. of bitstreams: 1 000470936-Texto+Completo-0.pdf: 1544296 bytes, checksum: c74cd923896d59b43baa01e9e7a7d407 (MD5) Previous issue date: 2015<br>This thesis studies the space of childhood in the narrative of the Portuguese writer António Lobo Antunes. The object of analysis are the follow in novels: O arquipélago da insónia (2008), Que cavalos são aqueles que fazem sombra no mar? (2009), Sôbolos rios que vão (2010), Comissão das lágrimas (2011) and Não é meia noite quem quer (2012). The study shows how the childhood theme is fictionall
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OLIVEIRA, MATEUS JOÂO VASCO DE. "Prototipagem Digital 3D no contexto do ensino do Design. Seu Papel na Fase Conceptual de Desenvolvimento de Produtos Industriais." Doctoral thesis, Universitat Politècnica de València, 2016. http://hdl.handle.net/10251/63671.

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[EN] The goal of the present research is to analyze the role of digital prototyping technologies in the context of the Product Design teaching. The importance that these technologies have in the industry lead us to conclude that, in addition to their indisputable technological value we must ponder, as educators, their effective implementation in Design curriculums and in the most pedagogically suitable teaching methods to possible new methods of teaching Design. In the first phase of the research we developed an empirical study centered on interaction essays of a group of design students, at a
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Collares, Paula Renata Lucas. ""D'este viver aqui neste papel descripto" : mem?ria, trauma e inf?ncia em Ant?nio Lobo Antunes (2008-2012)." Pontif?cia Universidade Cat?lica do Rio Grande do Sul, 2015. http://tede2.pucrs.br/tede2/handle/tede/6163.

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Submitted by Setor de Tratamento da Informa??o - BC/PUCRS (tede2@pucrs.br) on 2015-06-23T11:43:24Z No. of bitstreams: 1 470936 Texto Completo.pdf: 1544296 bytes, checksum: c74cd923896d59b43baa01e9e7a7d407 (MD5)<br>Made available in DSpace on 2015-06-23T11:43:24Z (GMT). No. of bitstreams: 1 470936 Texto Completo.pdf: 1544296 bytes, checksum: c74cd923896d59b43baa01e9e7a7d407 (MD5) Previous issue date: 2015-03-30<br>This thesis studies the space of childhood in the narrative of the Portuguese writer Ant?nio Lobo Antunes. The object of analysis are the follow in novels: O arquip?lago da ins?nia
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Apelman, Linnea. "Hur beskrivs sensoriska egenskaper inom deskriptiv analys? : En kvantitativ tvärsnittstudie av artiklar publicerade 1974-2019." Thesis, Umeå universitet, Institutionen för kost- och måltidsvetenskap, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-179774.

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Bakgrund Deskriptiv sensorisk analys (DSA) syftar till att beskriva sensoriska egenskaper (attribut) hos livsmedelslprodukter. En bedömarpanel analyserar ett produktprov genom att identifiera, namnge och mäta intensiteten hos ett antal attribut. Syfte Syftet med undersökningen var att studera hur attribut identifieras, beskrivs och presenteras inom vetenskaplig tillämpning av DSA. Metod Sjuttiofyra artiklar, publicerade i vetenskapliga tidskrifter mellan 1974 och 2019, analyserades kvantitativt med hjälp av deskriptiv statistik. Sjutton variabler användes för datainsamling. Samband mellan vari
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Valim, Graziele Maria. "O espelho de si, o amálgama com a página – uma leitura de Deste viver aqui neste papel descripto: cartas da guerra e dos romances iniciais, de António Lobo Antunes." Pontifícia Universidade Católica de São Paulo, 2017. https://tede2.pucsp.br/handle/handle/19926.

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Submitted by Filipe dos Santos (fsantos@pucsp.br) on 2017-04-03T12:57:00Z No. of bitstreams: 1 Graziele Maria Valim.pdf: 838024 bytes, checksum: d94e88b1bf5888dacea54f270e07b9f5 (MD5)<br>Made available in DSpace on 2017-04-03T12:57:00Z (GMT). No. of bitstreams: 1 Graziele Maria Valim.pdf: 838024 bytes, checksum: d94e88b1bf5888dacea54f270e07b9f5 (MD5) Previous issue date: 2017-03-20<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>This study intends to verify the approximation between the subject from the three novels of António Lobo Antunes – Memória de Elefante
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Books on the topic "PaDEL descriptors"

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Antunes, António Lobo. D'este viver aqui neste papel descripto: Cartas da guerra. Dom Quixote, 2005.

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Gustman, Alan L. Changing pensions in cross-section and panel data: Analysis with employer provided plan descriptions. National Bureau of Economic Research, 1998.

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Samson, Louise. Hiring handbook special report: How to write effective job descriptions (Panel business management series). Aspen, 1994.

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A Russian Paints America The Travels Of Pavel P Svinin 18111813. McGill-Queen's University Press, 2008.

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Book chapters on the topic "PaDEL descriptors"

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Brandão, Susana, and Manuel Marques. "Hot Tiles: A Heat Diffusion Based Descriptor for Automatic Tile Panel Assembly." In Lecture Notes in Computer Science. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-46604-0_53.

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Hegarty, P. K., and F. H. White. "Developments in the evaluation of beer flavour." In European Brewery Convention. Oxford University PressOxford, 1993. http://dx.doi.org/10.1093/oso/9780199634668.003.0047.

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Abstract The application of quality systems such as ISO 9000 to tasting demands that flavour information can be shown to be repeatable and reliable. Computerised statistics packages are used to monitor the performance of every assessor for each flavour descriptor. This information is used for selection of panelists, panel monitoring and training. The Software is used to present information in a format that can be readily understood (eg. Principle Component Analysis, Spider Diagrams, etc.). Thus it is possible to “calibrate” the flavour profile panel analogous to the calibration of laboratory a
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Purriños, Laura, Mirian Pateiro, Marcelo Rosmini, et al. "Descriptive sensory analysis as an analytical tool for the sensory characterization of meat products: Fundaments, panel training, and descriptors of meat products." In Sensory Analysis for the Development of Meat Products. Elsevier, 2022. http://dx.doi.org/10.1016/b978-0-12-822832-6.00003-5.

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Higgins, Michael Denis. "The Gardens of Mesopotamia." In The Seven Wonders of the Ancient World. Oxford University PressNew York, 2023. http://dx.doi.org/10.1093/oso/9780197648148.003.0003.

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Abstract The hanging, meaning terraced gardens are the most enigmatic and short-lived of the Ancient Wonders. They are usually thought to have been at Babylon, in central Mesopotamia, whose city walls also made the early lists of Wonders. However, it may be that the gardens were at Nineveh, built by an earlier king of Assyria. Both cities were in Mesopotamia, the alluvial plain of the Tigris and Euphrates Rivers, whose behaviour was central to the cultural development of the region. Babylon was far from stone resources and built with mud bricks, except for areas of ceremonial importance. Ninev
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Hooper, Stephen R., and Julie Hammer. "Down Syndrome." In Cognitive and Behavioral Abnormalities of Pediatric Diseases. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780195342680.003.0023.

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Down syndrome (DS) is the most common genetic cause of significant intellectual disability in humans. It was one of the first chromosomal disorders of humans to be associated with intellectual disabilities and, as such, has provided an evidence-based foundation from which work on many different disorders has been launched. John Langdon Down first described this syndrome in 1866 using the term mongoloid idiocy. The initial clinical description of DS comprised physical features (e.g., epicanthal folds, flat and broad face, enlarged tongue, microcephaly, short stature) and cognitive characteristi
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"RECOMMENDATIONS FOR SAMPLING AS DESCRIBED BY GUIDELINES Four guidelines exist in the states of the EEC concerning odour: - The Netherlands: Geurnormering - Odour standard (1983) - France: Norme experimentale X43-101 - Experimental standard, 1st draft, (1982) - Germany: VDI-Guideline 3881, part 2, draft (1984) - U.K.: Odour control - a concise guide (Warren Springs, 1980) Only the guideline of Warren Springs, U.K., and the VDI-Guide-line contain detailed descriptions of the sampling procedure. Concerning both dynamic and static sampling there is an agreement to avoid adsorption and condensation By insulating and heating the inlet tubes, and by prediluting the sample with dry odour-free air when bag or vessel sampling is used. Desorp­ tion problems can be minimized by preflushing. Inert materials have to be used, only. The storage time of the sample in bags should be as short as possible. If required dust filters can be provided to prevent a contamination of the olfactometer by dust. The most detailed description of sampling is given in the German VDI-Guideline 3881. The recommendations do not prefer a certain technique but accept different techniques if they meet the requirements to prevent condensation, adsorption, influ­ ences of the dust, and desorption of odorous compounds from the sampling system. The guideline points out that these im­ portant problems should, if necessary, be settled in prelimi­ nary experiments. The guideline includes the description of a dilution equipment to avoid condensation. Figure 4 shows the forms of static sampling given in the Guideline. The Warren Springs, U.K. guide gives a full description of the recommended sampling procedure and apparatus, as shown in Figure 5. Tedlar bags of a capacity of 40-50 1 are used.The bags are introduced in a 60 1 carboy. All tubes except for the underpressure tube which is made of metal consist of PTFE in­ cluding the valves. A small battery-operated pump is used to evacuate the container, which allows the initially collapsed Tedlar-bag to inflate (14). 5. FINAL REMARKS Both dynamic and static sampling procedures are suitable for taking samples for olfactometric measurements (15), (16). If the olfactometer and the panel are available close to the source dynamic sampling may be preferred. The equipment for preventing condensation in the sampling pipe and contamination of the sampling pipe and the olfactometer by dust should be provided. Static sampling may be used at sources of odour that are not readily accessible or where the odour concentrations are changing quickly or because of expenses. When using static sampling the most important requirements are to avoid losses of sample-born compounds by adsorption and condensation and the contamination of the sample by impurities desorbing from the sampling and storing divice. Interaction of the compounds in the sample during storage can be minimized by keeping the time." In Odour Prevention and Control of Organic Sludge and Livestock Farming. CRC Press, 1986. http://dx.doi.org/10.1201/9781482286311-20.

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Conference papers on the topic "PaDEL descriptors"

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Ansar, Eman, Sara Sewil, Fathimath Zuha Maksood, and Eduardo Feo-Flushing. "Performance Evaluation of Feature Detectors and Descriptors with Close-Range Solar Panel Images." In 2024 IEEE International Conference on Visual Communications and Image Processing (VCIP). IEEE, 2024. https://doi.org/10.1109/vcip63160.2024.10849783.

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Sifta, Jana. "EUROPEAN RESEARCH COUNCIL AND ITS OPPORTUNITIES (NOT ONLY) FOR THE GEOGRAPHERS." In Book of Abstracts and Contributed Papers. Geographical Institute "Jovan Cvijić" SASA, 2024. http://dx.doi.org/10.46793/csge5.54js.

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The European Research Council (ERC) mission is to encourage the highest quality research in Europe through competitive funding and to support investigator-driven frontier research across all fields, based on scientific excellence. Since 2007, ERC funded more than 12,000 projects and over 10,000 researchers. More than 200,000 articles were published in scientific journals. 14 Nobel Prizes, 6 Fields Medals, 11 Wolf Prizes, and dozens of important prizes were awarded to ERC grantees. This workshop is inviting you to become part of this successful story. We will introduce the European Research Cou
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Duda, Timothy F., and Bruce D. Cornuelle. "Summary of Acoustics-in-Focus Panel Discussion Special Session “Underwater Sound Modeling: Comprehensive Environmental Descriptions”." In 180th Meeting of the Acoustical Society of America. ASA, 2021. http://dx.doi.org/10.1121/2.0001469.

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Scott, Michael J., Margaret G. Allen, and Diksha Gaur. "Challenges in Using a Delphi Method to Formalize Conceptual Understanding in Functional Reasoning." In ASME 2017 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/detc2017-68422.

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A project to develop a concept inventory for functional reasoning in engineering design using a Delphi method encountered some unanticipated difficulties at the outset. The anonymous elicitation of a list of candidate concepts from an expert panel was expected to be a straightforward first step in a process in which the main work would be the creation and validation of multiple choice questions to probe understanding of these concepts. Low response rates and inconsistent concept descriptions led to a reconsideration of the nature of the concept inventory project. The early results from the pro
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Riggs, H. R., and L. L. Huang. "A Benchmark Problem for Three-Dimensional Linear Hydroelasticity." In ASME 2005 24th International Conference on Offshore Mechanics and Arctic Engineering. ASMEDC, 2005. http://dx.doi.org/10.1115/omae2005-67418.

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There has been substantial development in codes for three-dimensional linear hydroelasticity, but to the authors’ knowledge there does not seem to be any problems put forth in the open literature to serve as an appropriate benchmark problem for a floating structure. We present in this paper a detailed description of such a problem for three-dimensional hydroelastic computer codes. The structure is a rectangular, box-shaped ‘barge’ with dimensions 100 m × 10 m × 2 m. Its deformational response primarily involves vertical and horizontal bending. Detailed descriptions of the structure, the finite
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Carvalho, Jose L. "Time for a Change? the Role of Rockmass Characterization and Discrete Fracture Networks on the Assessment of Caving Rockmasses." In 58th U.S. Rock Mechanics/Geomechanics Symposium. ARMA, 2024. http://dx.doi.org/10.56952/arma-2024-1212.

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ABSTRACT: With the trend for block and panel caving projects being in typically deeper, stronger and more heterogenous rock mass conditions, the need for better rock mass characterization has never been greater so that a reliable design can be developed. However, with many of the worldwide caving operations been carried out in more massive rock masses with relatively few joints being present, there is a requirement to improve rock mass characterization which has historically been focused on joints which are not often present in porphyry deposits at depth, the typical caving host rock masses. F
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Lettéron, A., F. Pacheco Bell, L. Galluccio, C. Breislin, A. K. Mishra, and A. Tendil. "Reservoir Characterisation and Rock Type Classification in the Lower Arab Formation (Offshore Abu Dhabi): How to Successfully Integrate Detailed Core Descriptions into Field-Scale Geological Models." In ADIPEC. SPE, 2024. http://dx.doi.org/10.2118/222002-ms.

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Abstract Geological static models are constructed using 3-D grid cells which are populated with quantitative rock properties that are generally constrained by the Reservoir Rock Types (RRTs). These input data are of key importance for hydrocarbon exploration and production. The classification of carbonate RRTs, deriving from the complex interplay between sedimentological processes and diagenetic modifications, is challenging and suffers from limitations. This study presents the results of a combined sedimentological, diagenetic, and reservoir quality (RQ) characterisation of the Arab Formation
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Reports on the topic "PaDEL descriptors"

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Gustman, Alan, and Thomas Steinmeier. Changing Pensions in Cross-Section and Panel Data: Analysis with Employer Provided Plan Descriptions. National Bureau of Economic Research, 1998. http://dx.doi.org/10.3386/w6854.

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van Dam, Anne, Amani Alfarra, George Akoko, Ronny Dobbelsteijn, and Lammert Hilarides. Agriculture and Wetlands: Maintaining and restoring wetlands for sustainable food production and ecosystem health. Supplementary Materials: Case study descriptions. Convention on Wetlands, 2025. https://doi.org/10.69556/strp.tr13.25.supp.

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This supplementary material accompanies Technical Report No. 13 - Agriculture and Wetlands: Maintaining and Restoring Wetlands for Sustainable Food Production and Ecosystem Health, developed by the Scientific and Technical Review Panel (STRP) of the Convention on Wetlands under Task 3.3. Task 3.3 was set up in response to Resolution XIV.14 and addresses Target 14 of the Fourth Strategic Plan (2016–2024), which aims to provide stronger scientific and technical guidance for the sustainable use of wetlands. The task specifically focuses on agricultural catchments, where unsustainable farming prac
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Domínguez, Roberto. Percepciones de la Unión Europea en América Latina. Fundación Carolina, 2023. http://dx.doi.org/10.33960/issn-e.1885-9119.dt76es.

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Este documento de trabajo estudia el rompecabezas de la distancia entre las imágenes que la UE proyecta, de forma voluntaria e involuntaria, y las percepciones de la UE en América Latina. Después de revisar algunos de los debates relacionados con el papel de las percepciones en la política pública y la Diplomacia Pública de la UE, en el artículo se analizan algunos avances importantes en las percepciones de la UE a escala mundial a partir del estudio Análisis de la percepción de la UE y de las políticas europeas en el extranjero de 2015 (Estudio actualizado de 2021), que evaluó las actitudes h
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