Thematische Bibliographien / Structure-Based approaches

Auswahl der wissenschaftlichen Literatur zum Thema „Structure-Based approaches“

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Veröffentlicht am 20. Juli 2024

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Zeitschriftenartikel zum Thema "Structure-Based approaches"

Jiang, Lin, und David Eisenberg. „Structure-Based Approaches to Amyloid Inhibitors“. Biophysical Journal 104, Nr. 2 (Januar 2013): 36a. http://dx.doi.org/10.1016/j.bpj.2012.11.236.

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Huang, Ta-Chou, Kung-Hao Liang, Tai-Jay Chang, Kai-Feng Hung, Mong-Lien Wang, Yen-Fu Cheng, Yi-Ting Liao und De-Ming Yang. „Structure-based approaches against COVID-19“. Journal of the Chinese Medical Association 87, Nr. 2 (20.12.2023): 139–41. http://dx.doi.org/10.1097/jcma.0000000000001043.

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The coronavirus disease 2019 (COVID-19) pandemic has had a major impact on human life. This review highlights the versatile roles of both classical and modern structure-based approaches for COVID-19. X-ray crystallography, nuclear magnetic resonance spectroscopy, and cryogenic electron microscopy are the three cornerstones of classical structural biology. These technologies have helped provide fundamental and detailed knowledge regarding severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and the related human host proteins as well as enabled the identification of its target sites, facilitating the cessation of its transmission. Further progress into protein structure modeling was made using modern structure-based approaches derived from homology modeling and integrated with artificial intelligence (AI), facilitating advanced computational simulation tools to actively guide the design of new vaccines and the development of anti-SARS-CoV-2 drugs. This review presents the practical contributions and future directions of structure-based approaches for COVID-19.

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Vieira, Rafael Pinto, Viviane Corrêa Santos und Rafaela Salgado Ferreira. „Structure-based Approaches Targeting Parasite Cysteine Proteases“. Current Medicinal Chemistry 26, Nr. 23 (10.10.2019): 4435–53. http://dx.doi.org/10.2174/0929867324666170810165302.

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Cysteine proteases are essential hydrolytic enzymes present in the majority of organisms, including viruses and unicellular parasites. Despite the high sequence identity displayed among these proteins, specific structural features across different species grant distinct functions to these biomolecules, frequently related to pathological conditions. Consequently, their relevance as promising targets for potential specific inhibitors has been highlighted and occasionally validated in recent decades. In this review, we discuss the recent outcomes of structure-based campaigns aiming the discovery of new inhibitor prototypes against cruzain and falcipain, as alternative therapeutic tools for Chagas disease and malaria treatments, respectively. Computational and synthetic approaches have been combined on hit optimization strategies and are also discussed herein. These rationales are extended to additional tropical infectious and neglected pathologies, such as schistosomiasis, leishmaniasis and babesiosis, and also to Alzheimer’s Disease, a widespread neurodegenerative disease poorly managed by currently available drugs and recently linked to particular physiopathological roles of human cysteine proteases.

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Gherardini, P. F., und M. Helmer-Citterich. „Structure-based function prediction: approaches and applications“. Briefings in Functional Genomics and Proteomics 7, Nr. 4 (25.06.2008): 291–302. http://dx.doi.org/10.1093/bfgp/eln030.

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Hubbard, Roderick E. „Fragment approaches in structure-based drug discovery“. Journal of Synchrotron Radiation 15, Nr. 3 (18.04.2008): 227–30. http://dx.doi.org/10.1107/s090904950705666x.

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Joseph-McCarthy, D. „Computational approaches to structure-based ligand design“. Pharmacology & Therapeutics 84, Nr. 2 (November 1999): 179–91. http://dx.doi.org/10.1016/s0163-7258(99)00031-5.

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Simon J. Holton, Manfred S. Weiss, Paul A. Tucker und Matthias Wilmanns. „Structure-Based Approaches to Drug Discovery Against Tuberculosis“. Current Protein & Peptide Science 8, Nr. 4 (01.08.2007): 365–75. http://dx.doi.org/10.2174/138920307781369445.

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Johnson, Sherida, und Maurizio Pellecchia. „Structure- and Fragment-Based Approaches to Protease Inhibition“. Current Topics in Medicinal Chemistry 6, Nr. 4 (01.02.2006): 317–29. http://dx.doi.org/10.2174/156802606776287072.

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Echalier, A., A. Merckx, A. Hole, J. Endicott und M. Noble. „New approaches in structure based kinase drug discovery“. Acta Crystallographica Section A Foundations of Crystallography 63, a1 (22.08.2007): s287. http://dx.doi.org/10.1107/s010876730709352x.

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Cassidy, C. Keith, Benjamin A. Himes, Zaida Luthey-Schulten und Peijun Zhang. „CryoEM-based hybrid modeling approaches for structure determination“. Current Opinion in Microbiology 43 (Juni 2018): 14–23. http://dx.doi.org/10.1016/j.mib.2017.10.002.

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Dissertationen zum Thema "Structure-Based approaches"

Vankayala, Sai Lakshmana Kumar. „Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction“. Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4601.

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This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kinds of flexible dockings in terms of accuracy, time limitations and success studies are presented. Later the importance of Induced fit docking studies was explained in comparison to traditional MD simulations to predict the absolute binding modes. Chapter 2 and 3 focuses on understanding, how sickle cell disease progresses through the production of sickled hemoglobin and its effects on sickle cell patients. And how, hydroxyurea, the only FDA approved treatment of sickle cell disease acts to subside sickle cell effects. It is believed the primary mechanism of action is associated with the pharmacological elevation of nitric oxide in the blood, however, the exact details of this mechanism is still unclear. HU interacts with oxy and deoxyHb resulting in slow NO production rates. However, this did not correlate with the observed increase of NO concentrations in patients undergoing HU therapy. The discrepancy can be attributed to the interaction of HU competing with other heme based enzymes such as catalase and peroxidases. In these two chapters, we investigate the atomic level details of this process using a combination of flexible-ligand / flexible-receptor virtual screening (i.e. induced fit docking, IFD) coupled with energetic analysis that decomposes interaction energies at the atomic level. Using these tools we were able to elucidate the previously unknown substrate binding modes of a series of hydroxyurea analogs to human hemoglobin, catalase and the concomitant structural changes of the enzymes. Our results are consistent with kinetic and EPR measurements of hydroxyurea-hemoglobin reactions and a full mechanism is proposed that offers new insights into possibly improving substrate binding and/or reactivity. Finally in chapter 4, we have developed a 3D bioactive structure of O6-alkylguanine-DNA alkyltransferase (AGT), a DNA repair protein using Monte Carlo conformational search process. It is known that AGT prevents DNA damage, mutations and apoptosis arising from alkylated guanines. Various Benzyl guanine analouges of O6- methylguanine were tested for activity as potential inhibitors. The nature and position of the substitutions methyl and aminomethyl profoundly affected their activity. Molecular modeling of their interactions with alkyltransferase provided a molecular explanation for these results. The square of the correlation coefﬁcient (R2 ) obtained between E-model scores (obtained from GLIDE XP/QPLD docking calculations) vs log(ED)values via a linear regression analysis was 0.96. The models indicate that the ortho-substitution causes a steric clash interfering with binding, whereas the meta-aminomethyl substitution allows an interaction of the amino group to generate an additional hydrogen bond with the protein. Using this model for virtually screening studies resulted in identification of seven lead compounds with novel scaffolds from National Cancer Institute Diversity Set2.

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Tosatto, Silvio Carlo Ermanno. „Protein structure prediction improving and automating knowledge-based approaches /“. [S.l. : s.n.], 2002. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB10605023.

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Emami, Fatemesadat. „Prediction of Thermodynamic Properties by Structure-Based Group Contribution Approaches“. University of Akron / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=akron1217270074.

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Selmadji, Anfel. „From monolithic architectural style to microservice one : structure-based and task-based approaches“. Thesis, Montpellier, 2019. http://www.theses.fr/2019MONTS026/document.

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Les technologies logicielles ne cessent d'évoluer pour faciliter le développement, le déploiement et la maintenance d'applications dans différents domaines. En parallèle, ces applications évoluent en continu pour garantir une bonne qualité de service et deviennent de plus en plus complexes. Cette évolution implique souvent des coûts de développement et de maintenance de plus en plus importants, auxquels peut s'ajouter une augmentation des coûts de déploiement sur des infrastructures d'exécution récentes comme le cloud. Réduire ces coûts et améliorer la qualité de ces applications sont actuellement des objectifs centraux du domaine du génie logiciel. Récemment, les microservices sont apparus comme un exemple de technologie ou style architectural favorisant l'atteinte de ces objectifs.Alors que les microservices peuvent être utilisés pour développer de nouvelles applications, il existe des applications monolithiques (i.e., monolithes) cons-truites comme une seule unité et que les propriétaires (e.g., entreprise, etc.) souhaitent maintenir et déployer sur le cloud. Dans ce cas, il est fréquent d'envisager de redévelopper ces applications à partir de rien ou d'envisager une migration vers de nouveaux styles architecturaux. Redévelopper une application ou réaliser une migration manuellement peut devenir rapidement une tâche longue, source d'erreurs et très coûteuse. Une migration automatique apparaît donc comme une solution évidente.L'objectif principal de notre thèse est de contribuer à proposer des solutions pour l'automatisation du processus de migration d'applications monolithiques orientées objet vers des microservices. Cette migration implique deux étapes : l'identification de microservices et le packaging de ces microservices. Nous nous focalisons sur d'identification en s'appuyant sur une analyse du code source. Nous proposons en particulier deux approches.La première consiste à identifier des microservices en analysant les relations structurelles entre les classes du code source ainsi que les accès aux données persistantes. Dans cette approche, nous prenons aussi en compte les recommandations d'un architecte logiciel. L'originalité de ce travail peut être vue sous trois aspects. Tout d'abord, les microservices sont identifiés en se basant sur l'évaluation d'une fonction bien définie mesurant leur qualité. Cette fonction repose sur des métriques reflétant la "sémantique" du concept "microservice". Deuxièmement, les recommandations de l'architecte logiciel ne sont exploitées que lorsqu'elles sont disponibles. Enfin, deux modèles algorithmiques ont été utilisés pour partitionner les classes d'une application orientée objet en microservices : un algorithme de regroupement hiérarchique et un algorithme génétique.La deuxième approche consiste à extraire à partir d'un code source orienté objet un workflow qui peut être utilisé en entrée de certaines approches existantes d'identification des microservices. Un workflow décrit le séquencement de tâches constituant une application suivant deux formalismes: un flot de contrôle et/ou un flot de données. L'extraction d'un workflow à partir d'un code source nécessite d'être capable de définir une correspondance entre les concepts du mon-de objet et ceux d'un workflow.Pour valider nos deux approches, nous avons implémenté deux prototypes et mené des expérimentations sur plusieurs cas d'étude. Les microservices identifiés ont été évalués qualitativement et quantitativement. Les workflows obtenus ont été évalués manuellement sur un jeu de tests. Les résultats obtenus montrent respectivement la pertinence des microservices identifiés et l'exactitude des workflows obtenus
Software technologies are constantly evolving to facilitate the development, deployment, and maintenance of applications in different areas. In parallel, these applications evolve continuously to guarantee an adequate quality of service, and they become more and more complex. Such evolution often involves increased development and maintenance costs, that can become even higher when these applications are deployed in recent execution infrastructures such as the cloud. Nowadays, reducing these costs and improving the quality of applications are main objectives of software engineering. Recently, microservices have emerged as an example of a technology or architectural style that helps to achieve these objectives.While microservices can be used to develop new applications, there are monolithic ones (i.e., monoliths) built as a single unit and their owners (e.g., companies, etc.) want to maintain and deploy them in the cloud. In this case, it is common to consider rewriting these applications from scratch or migrating them towards recent architectural styles. Rewriting an application or migrating it manually can quickly become a long, error-prone, and expensive task. An automatic migration appears as an evident solution.The ultimate aim of our dissertation is contributing to automate the migration of monolithic Object-Oriented (OO) applications to microservices. This migration consists of two steps: microservice identification and microservice packaging. We focus on microservice identification based on source code analysis. Specifically, we propose two approaches.The first one identifies microservices from the source code of a monolithic OO application relying on code structure, data accesses, and software architect recommendations. The originality of our approach can be viewed from three aspects. Firstly, microservices are identified based on the evaluation of a well-defined function measuring their quality. This function relies on metrics reflecting the "semantics" of the concept "microservice". Secondly, software architect recommendations are exploited only when they are available. Finally, two algorithmic models have been used to partition the classes of an OO application into microservices: clustering and genetic algorithms.The second approach extracts from an OO source code a workflow that can be used as an input of some existing microservice identification approaches. A workflow describes the sequencing of tasks constituting an application according to two formalisms: control flow and /or data flow. Extracting a workflow from source code requires the ability to map OO conceptsinto workflow ones.To validate both approaches, we implemented two prototypes and conducted experiments on several case studies. The identified microservices have been evaluated qualitatively and quantitatively. The extracted workflows have been manually evaluated relying on test suites. The obtained results show respectively the relevance of the identified microservices and the correctness of the extracted workflows

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Stehr, Henning [Verfasser]. „Graph-based approaches to protein structure- and function prediction / Henning Stehr“. Berlin : Freie Universität Berlin, 2011. http://d-nb.info/1026266157/34.

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BIANCO, GIULIA. „Structure-based approaches applied to the study of pharmaceutical relevant targets“. Doctoral thesis, Università degli Studi di Cagliari, 2016. http://hdl.handle.net/11584/266709.

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Computer Aided Drug Design/Discovery methods became complementary to traditional and modern drug discovery approaches. Indeed CADD is useful to improve and speed up the detection and the optimization of bioactive molecules. The present study is focused on the application of structure-based approaches to the study of pharmaceutical relevant targets. The introduction provides a quick overview on the fundamentals of computational chemistry and structure-based methods, while in the successive chapters the main targets investigated through these methods are treated. In particular we focused our attention on Reverse Transcriptase of HIV-1, Monoamine oxidase B and VP35 of Ebola virus. The last chapter is dedicated to the validation of covalent docking performed with Autodock.

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Annadurai, Sivakumar. „Lead generation using a privileged structure-based approach“. Diss., Temple University Libraries, 2011. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/213119.

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Pharmaceutical Sciences
Ph.D.
In drug discovery there are several approaches to lead generation and one traditional approach involves the synthesis and screening of a structurally diverse compound library against a number of biological targets to identify high affinity lead compounds. The use of a `privileged' structure-based compound library represents a viable approach that could lead to drug like lead compounds. Privileged structures are defined as those ligand substructures that may be used to generate high affinity leads for more than one type of receptor. Examples of privileged structures include phenyl substituted monocycles such as biphenyls, diphenyl methane derivatives, 1,4-dihydropyridines, fused ring systems such as chromones, quinoxalines, quinazolines, 2-benzoxazolones, indoles, benzimidazoles and benzofurans. There are several instances in the literature describing the development of compound libraries based on privileged structures with reportedly high hit rates. Privileged structure based approaches has been used with notable success in the identification of high affinity ligands especially for G-protein coupled receptors (GPCRs). The scaffold 2-aminothiazole (fused and non-fused) may be considered a privileged structure because of its occurrence in a wide variety of pharmaceuticals. The scaffold is found in antibacterials, anti-inflammatory agents, glutamate transporter (GLT-1) modulators, serotonin and muscarinic ligands. The present study involves the synthesis of a 2-aminothiazole (fused and non-fused) based compound library (60 compounds) by incorporating bioactive fragments shown to produce hits in the biological targets of interest. Microwave assisted organic synthesis (MAOS) has been employed at key steps of scaffold synthesis as well as in Suzuki coupling to generate the target aminothiazoles. Preliminary biological screening has resulted in the identification of some promising lead compounds. Trifluoromethoxy substituted aminothiazoles were found to be potent antimicrobials with MIC values in the range of 4-16 microgram/ml. Furanone based aminothiazoles showed affinity for muscarinic receptors. Piperidine based aminothiazoles showed greater than 90% of control (8-OH-DPAT) specific agonist response at the 5-HT1A receptor subtype. The Clog P values of the most potent antimicrobials were found to be in the range of 4.5-6.2 indicating the high lipophilicity of the compounds. High lipophilicity is known to cause solubility issues that may hamper future development. Therefore in an effort to make compounds with intermediate lipophilicity, the phenyl core of the potent aminothiazoles will be replaced with pyridine core using literature procedures (Pyridine core containing aminothiazoles showed Clog P < 4). Future plans include expanding the library, improving the yields of compounds and to evaluate the compounds as modulators of glutamate transporter (GLT-1). The work could be extended to include other privileged structures such as 2-aminooxazole, 2-aminobenzoxazole, 2-aminoimidazole and 2-aminobenzimidazole. These mono and bicyclic heterocyles may be considered bioisosteres of 2-aminothiazole.
Temple University--Theses

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Rosenberger, David. „From the bottom up - A systematic study of structure based coarse graining approaches“. Phd thesis, TUprints, 2019. https://tuprints.ulb.tu-darmstadt.de/8509/1/Phd_thesis.pdf.

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Computer simulations of soft matter require a compromise to be made between the computational efficiency and the resolution of a model studied. Highly resolved models can give insights into the interactions between individual atoms in a soft material. But, since these atomistic models are computational expensive, they are limited to small length scales and short time scales, which makes it difficult to compare simulation results with the ones from experiments in the laboratory. On the other hand, continuum models enable the study of soft matter at larger length and longer time scales and are computationally less expensive, but they rather focus on macroscopic properties than on their atomistic origin. A possible way to bridge the gap between these scales is to perform simulations at an intermediate level of resolution. The problem, which exists at this mesoscopic scale, is the lack of accurate models. Hence, new ones have to be built. The process to construct mesoscopic models based on information from the atomistic scale is commonly referred to as bottom-up coarse graining. Bottom-up coarse graining describes the process of lowering the resolution of a atomistic model to make it applicable at larger length and time scales. The major goal of this Ph.D. thesis is to increase the knowledge on so called structure-based bottom-up coarse graining techniques.These methods enable the derivation of coarse grained (CG) models, which accurately reproduce the structure of an atomistic or fine grained (FG) model at the mesoscopic scale. The shortcomings of different structure-based methods are carefully analyzed and new approaches to overcome them are presented.

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Checa, Ruano Luis. „Structure-based design of antiviral drugs against respiratory viruses using in silico approaches“. Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS0743.pdf.

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Les interactions protéine-protéine (IPP) jouent un rôle crucial dans de nombreuses voies biologiques et sont de plus en plus explorées en tant que cibles thérapeutiques potentielles, notamment pour le traitement des maladies infectieuses. Cependant, la conception de petites molécules modulatrices pour les IPP reste un défi, car les interfaces des IPP n'ont pas évolué pour lier des petites molécules comme les cibles thérapeutiques conventionnelles telles que les enzymes ou les récepteurs membranaires. Par conséquent, la preuve de leur drugabilité doit être apportée au cas par cas. Dans ce contexte, les approches computationnelles peuvent être utiles pour aider à la conception de modulateurs IPP. Ce travail vise à développer de nouveaux protocoles de conception de médicaments in silico spécifiquement adaptés aux cibles IPP, dans le but de concevoir de nouveaux médicaments antiviraux contre deux cibles IPP : le virus respiratoire syncytial (VRS) et le SARS-CoV-2
Protein-Protein interactions (PPI) play crucial roles in many biological pathways and are being increasingly explored as potential therapeutic targets, including for treating infectious diseases. However, designing small molecule modulators for PPI remains challenging as PPI interfaces have not evolved to bind small molecules like conventional drug targets such as enzymes or membrane receptors. Therefore, proof of their druggability must be made on a case-by-case basis. In this context, computational approaches can be useful in assisting the design of PPI modulators.This work aims to develop new in silico drug design protocols specifically tailored to PPI targets, with the goal of designing new antiviral drugs against two PPI targets: the respiratory syncytial virus (RSV) and the SARS-CoV-2

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Speidel, Joshua A. „Computational approaches to structure based ligand design : an illustration for P/CAF bromodomain ligands /“. Access full-text from WCMC, 2007. http://proquest.umi.com/pqdweb?did=1453183061&sid=21&Fmt=2&clientId=8424&RQT=309&VName=PQD.

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Bücher zum Thema "Structure-Based approaches"

Merz, Kenneth M. Drug design: Structure- and ligand-based approaches. Cambridge [U.K.]: Cambridge University Press, 2010.

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1959-, Merz Kenneth M., Ringe Dagmar und Reynolds Charles H. 1957-, Hrsg. Drug design: Structure and ligand-based approaches. Cambridge: Cambridge University Press, 2010.

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W, Codding Penelope, North Atlantic Treaty Organization. Scientific Affairs Division. und NATO Advanced Study Institute on Experimental and Computational Approaches to Structure-Based Drug Design (1996 : Erice, Italy), Hrsg. Structure-based drug design: Experimental and computational approaches. Dordrecht: Kluwer Academic Publishers, 1998.

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1967-, Meurers W. Detmar, und Kiss Tibor 1962-, Hrsg. Constraint-based approaches to Germanic syntax. Stanford, Calif: CSLI Publications, 2001.

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Gunji, Takao. Japanese phrase structure grammar: A unification-based approach. Dordrecht, Holland: D. Reidel, 1987.

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Papadopoulos, Alexandra. Standards-based curriculum and assessment prototypes: An eye on structure. Sea Cliff, NY: Center for the Study of Expertise in Teaching and Learning, 2005.

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Simpson, Jeffrey H. Organic structure determination using 2-D NMR spectroscopy: A problem-based approach. 2. Aufl. Waltham, MA: Academic Press, 2012.

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Hart, David K. Fundamentals of the structure and history of Russian: A usage-based approach. Bloomington, Indiana: Slavica, 2013.

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Alderson, Michael J. An integrated model of corporate pension policy and capital structure decision: A liability-based approach. [Urbana, Ill.]: College of Commerce and Business Administration, University of Illinois at Urbana-Champaign, 1986.

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McCoy, Dennis Bryan. Identity transition in persons undergoing elective interval sterilisation and vasectomy: An approach based on identity structure analysis. [s.l: The author], 1986.

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Buchteile zum Thema "Structure-Based approaches"

Folkers, Gerd. „Sar, Scope and Limitations of Molecular Design Approaches“. In Structure-Based Drug Design, 27–40. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/978-94-015-9028-0_3.

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Wade, R. C., V. Sobolev, A. R. Ortiz und G. Peters. „Computational Approaches to Modeling Receptor Flexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes“. In Structure-Based Drug Design, 223–32. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/978-94-015-9028-0_19.

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Levshina, Natalia. „A geometric exemplar-based model of semantic structure“. In Constructional Approaches to Language, 241–62. Amsterdam: John Benjamins Publishing Company, 2016. http://dx.doi.org/10.1075/cal.19.09lev.

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Verdonk, Marcel L., und Wijnand T. M. Mooij. „Chapter 6. Knowledge-Based Methods in Structure-Based Design“. In Computational and Structural Approaches to Drug Discovery, 111–26. Cambridge: Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847557964-00111.

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Kihara, Daisuke, Yifeng David Yang und Hao Chen. „Error Estimation of Template-Based Protein Structure Models“. In Multiscale Approaches to Protein Modeling, 295–314. New York, NY: Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-6889-0_13.

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Spitaleri, Andrea, und Walter Rocchia. „Molecular Dynamics-Based Approaches Describing Protein Binding“. In Biomolecular Simulations in Structure-Based Drug Discovery, 29–42. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527806836.ch2.

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Mestres, Jordi, Douglas C. Rohrer und Gerald M. Maggiora. „Gaussian-Based Approaches to Protein-Structure Similarity“. In Molecular Modeling and Prediction of Bioactivity, 83–88. Boston, MA: Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_8.

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Bajaj, Shalini, Nilofer Gerald Arakal, Manikanta Murahari und Mayur C. Yergeri. „Design Potent Telomerase Inhibitors Using Structure Based Approaches“. In Special Publications, 60–63. Cambridge: Royal Society of Chemistry, 2019. http://dx.doi.org/10.1039/9781839160783-00060.

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Winkler, F. K., D. W. Banner und H. J. Böhm. „Structure-Based Approaches in Modern Drug Discovery Research“. In Data Mining in Structural Biology, 123–42. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-662-04645-6_7.

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Xu, Zhiqiang, Yunxian Cui und Baoliang Li. „Truss Structure Optimization Design Based on FE-PSO-SQP Algorithm“. In New Approaches for Multidimensional Signal Processing, 151–58. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-7842-5_14.

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Konferenzberichte zum Thema "Structure-Based approaches"

Dettwiller, Ian D., und Masoud Rais-Rohani. „Evaluation of Bayesian-Based Models for Belief Structure Representations of Epistemic Uncertainty“. In 2018 AIAA Non-Deterministic Approaches Conference. Reston, Virginia: American Institute of Aeronautics and Astronautics, 2018. http://dx.doi.org/10.2514/6.2018-1933.

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Nguyen, Hien, Tai Huynh, Suong Hoang, Vuong Pham und Ivan Zelinka. „Language-oriented Sentiment Analysis based on the Grammar Structure and Improved Self-attention Network“. In 15th International Conference on Evaluation of Novel Approaches to Software Engineering. SCITEPRESS - Science and Technology Publications, 2020. http://dx.doi.org/10.5220/0009358803390346.

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Weisgraber, Todd H., Stuart D. C. Walsh, Kostas Karazis und Dennis Gottuso. „Multi-Scale Fluid-Structure Interaction Simulations Based on Mesoscopic Approaches“. In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-38799.

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Many challenging fluid-structure interaction problems in nuclear engineering remain unresolved because current CFD methodologies are unable to manage the number of computational cells needed and/or the difficulties associated with meshing changing geometries. One of the most promising recent methodologies for fluid dynamics modeling is the lattice-Boltzmann method — an approach that offers significant advantages over classical CFD methodologies by 1) greatly reducing meshing requirements, 2) offering great scalability, and 3) through relative ease of code parallelization. While LBM often requires increased numerical effort compared to other methods, this can be dramatically reduced by combining LBM with Adaptive Mesh Refinement (LB-AMR). This study describes an ongoing collaboration investigating nuclear fuel-assembly spacer grid performance. The LB-AMR method, used to simulate the flow field around a specific spacer grid design, is capable of describing turbulent flows for high Reynolds numbers, revealing rich flow dynamics in good qualitative agreement with experimental results. Prepared by LLNL under Contract DE-AC52-07NA27344.

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Zhao, Li, und Yan Jin. „Work Structure Based Collaborative Engineering Design“. In ASME 2003 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/detc2003/dtm-48681.

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Collaborative engineering design requires multiple people working together to achieve a common goal. Data sharing approach and workflow management approach have been developed to support collaborative design, but the disconnection of these two approaches has led to problems of efficiency and adaptability. In this paper, we propose a work structure based approach for collaborative design. Our goal is to improve process efficiency and adaptability by integrating management processes with engineering details and allowing designers to make certain managerial decisions through peer coordination. For a specific task, a work structure is a network of engineering work items connected by dynamically acquired engineering dependencies. It is used to generate multiple processes from which the one that best fits the current situation is dynamically determined through coordination among team participants. In order to capture engineering dependencies and associate engineering details, an adaptive work process model is developed that explicitly represents engineering work, work structure, and processes. Based on this model, a set of operations and algorithms are developed for intelligent agents to provide coordination support. Experiments have shown that by following this approach, engineering design processes can dynamically adapt to both requirement and resource changes, and the process efficiency can be significantly improved.

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Ivankov, Alexei A., und Mikhail A. Kurochkin. „Recognition of 3D tree crown structure based on its pictures: statistical approach“. In International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Scienc, herausgegeben von Alexander I. Melker. SPIE, 1998. http://dx.doi.org/10.1117/12.299615.

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Deng, Li, und Helmer Strik. „Structure-based and template-based automatic speech recognition - comparing parametric and non-parametric approaches“. In Interspeech 2007. ISCA: ISCA, 2007. http://dx.doi.org/10.21437/interspeech.2007-327.

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Ople, Rohini, Haoqing Wang, Qiongyu Li, Ben Polacco, Sarah Bernhard, Kevin Appourchaux, Sashrik Sribhashyam et al. „Structure based approaches on fentanyl template to design novel mu opioid modulators“. In ASPET 2023 Annual Meeting Abstracts. American Society for Pharmacology and Experimental Therapeutics, 2023. http://dx.doi.org/10.1124/jpet.122.527690.

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Inuiguchi, M. „Structure-based approaches to attribute reduction in variable precision rough set models“. In 2005 IEEE International Conference on Granular Computing. IEEE, 2005. http://dx.doi.org/10.1109/grc.2005.1547231.

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Babichev, Andrew, und Vladimir Alexandrovich Frolov. „Structure Preserving Exemplar-Based 3D Texture Synthesis“. In 31th International Conference on Computer Graphics and Vision. Keldysh Institute of Applied Mathematics, 2021. http://dx.doi.org/10.20948/graphicon-2021-3027-433-442.

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In this paper we propose exemplar-based 3D texture synthesis method which unlike existing neural network approaches preserve structural elements in texture. The proposed approach does this by accounting additional image properties which stand for the preservation of the structure with the help of a specially constructed error function used for training neural networks. Thanks to the proposed solution we can apply 2D texture to any 3D model (even without texture coordinates) by synthesizing high quality 3D texture and using local or world space position of surface instead 2D texture coordinates (fig. 1). Our solution is based on introducing 3 different error components in to the process of neural network fitting which helps to preserve desired properties of generated texture. The first component is for structuredness of the generated texture and the sample, the second component increases the diversity of the generated textures and the third one prevents abrupt transitions between individual pixels.

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FOUCHER, Philippe, Rémi Le, Amine Mansouri, Xavier Dérobert und Cyrille Fauchard. „Concrete structure inspection based on deep learning approaches from visible and radar images“. In Sixteenth International Conference on Quality Control by Artificial Vision, herausgegeben von Jean-José Orteu und Igor Jovančević. SPIE, 2023. http://dx.doi.org/10.1117/12.2690477.

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Berichte der Organisationen zum Thema "Structure-Based approaches"

Deshpande, Mukund, Michihiro Kuramochi und George Karypis. Frequent Sub-Structure-Based Approaches for Classifying Chemical Compounds. Fort Belvoir, VA: Defense Technical Information Center, März 2003. http://dx.doi.org/10.21236/ada439580.

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Tao, Franklin. Understanding of catalysis on early transition metal oxide-based catalysts through exploration of surface structure and chemistry during catalysis using in-situ approaches. Office of Scientific and Technical Information (OSTI), September 2015. http://dx.doi.org/10.2172/1331817.

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Popel, Maiia V., und Mariya P. Shyshkina. The areas of educational studies of the cloud-based learning systems. [б. в.], September 2019. http://dx.doi.org/10.31812/123456789/3245.

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The article analyzes the current stage of educational studies of the cloud-based learning systems. The relationship between the notions of the cloud-based learning system and the cloud-based learning environment are investigated. It was found that the researchers paid most attention to the design of a cloud-based learning environment. However, in the process of a cloud-based environment design, the researchers consider a cloud-based system as a component within the cloud-based learning environment of as a stage in the process of design. It is shown that in the research literature there is no single interpretation of the concept of a cloud-based system for educational purposes. Still the number of basic approaches to the interpretation of the concept under investigation are revealed. The first approach is based on the understanding of the system, as a set of cloud services or cloud-based technologies. The second approach is to consider a separate cloud service as a cloud-based learning system. In this case, the cloud service tools should include such components that cover the content, the tools, the forms and the methods of learning. The structure of the cloud-based learning system within the interpretation of the latest works of Ukrainian researchers is considered.

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Kennedy, Meaghan, Michaela Bonnett und Teri Garstka. A Model for Technology-Enabled Community Resilience. Orange Sparkle Ball, Juni 2024. http://dx.doi.org/10.61152/plcr9111.

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Introduction Tech-Enabled Community Resilience is an innovative model designed to enhance resilience and optimize impact in complex systems such as communities and ecosystems. The model leverages social network analysis and technology to visualize network dynamics, measure interactions, and implement targeted interventions. Model Structure The approach consists of two key stages: a Startup Phase focused on assembling champions and co-creating a shared vision, and a Steady-state Phase involving iterative measurement and intervention. By utilizing technology platforms for data collection and visualization, the model provides near real-time understanding of network functioning. Advantages Over Traditional Approaches Traditional resource mapping approaches provide a limited understanding of the network based on a static understanding of resources and a lack of complexity about network function. The Tech-Enabled Community Resilience model provides for a more dynamic, systems-thinking perspective. The model allows for precision interventions based on network structure, potentially influencing community-level outcomes. Case Studies and Research Findings Case studies from social care networks and economic development initiatives demonstrate the model's applicability across various contexts. Research findings linking network cohesion to improved community outcomes during crises, and network structure to increased innovation in ecosystems, underscore the model's potential impact. Future Directions Further model refinement includes the development of a portfolio of network-based interventions, integration of real-time data sources, and strategies for adaptive governance structures. This model represents a significant advancement in how to understand and harness complex systems for community resilience and impact optimization.

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Meyer und Carson. PR-415-124508-R01 Strain-Based Design and Assessment State-of-Art Review. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), November 2012. http://dx.doi.org/10.55274/r0010796.

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This report provides an overview and introduction to the use of strain-based design and assessment (SBDA) approaches to ensure mechanical integrity for pipelines that may be (design focus) or have been (operational focus) subjected to significant ground deformation. Appropriately designed pipelines subjected to significant ground deformation can accommodate longitudinal bending loads that induce tension and/or compression loads well beyond yield without impacting pressure containment. Strain-based procedures for evaluating and ensuring pipeline integrity for such potential pipeline hazards are being safely used today for both offshore and onshore pipelines. The fundamental concepts and structure of the strain-based design (SBD) approach are well-established, but not widely known across industry or consistently addressed by regulatory and standards bodies. This report seeks to outline the current state-of-art for SBDA, including how it works in tandem with conventional stress-based design. The goal is to advance the understanding of SBDA within the PRCI community and to identify future work that could be conducted within industry to facilitate the appropriate use of SBDA to meet industry�s goal of ensuring pipeline integrity.

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Lutz, Carsten. Interval-based Temporal Reasoning with General TBoxes. Aachen University of Technology, 2000. http://dx.doi.org/10.25368/2022.109.

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Aus der Motivation: Description Logics (DLs) are a family of formalisms well-suited for the representation of and reasoning about knowledge. Whereas most Description Logics represent only static aspects of the application domain, recent research resulted in the exploration of various Description Logics that allow to, additionally, represent temporal information, see [4] for an overview. The approaches to integrate time differ in at least two important aspects: First, the basic temporal entity may be a time point or a time interval. Second, the temporal structure may be part of the semantics (yielding a multi-dimensional semantics) or it may be integrated as a so-called concrete domain. Examples for multi-dimensional point-based logics can be find in, e.g., [21;29], while multi-dimensional interval-based logics are used in, e.g., [23;2]. The concrete domain approach needs some more explanation. Concrete domains have been proposed by Baader and Hanschke as an extension of Description Logics that allows reasoning about 'concrete qualities' of the entities of the application domain such as sizes, length, or weights of real-worlds objects [5]. Description Logics with concrete domains do usually not use a fixed concrete domain; instead the concrete domain can be thought of as a parameter to the logic. As was first described in [16], if a 'temporal' concrete domain is employed, then concrete domains may be point-based, interval-based, or both.

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Altman, Safra, Matthew Balazik und Catherine Thomas. Eelgrass functions, services, and considerations for compensatory mitigation. Engineer Research and Development Center (U.S.), April 2023. http://dx.doi.org/10.21079/11681/46833.

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Coastal-marine eelgrass habitat is a critical resource within New England and throughout the world. Eelgrass habitat provides functions and services including providing structure, biogeochemical cycling, erosion reduction, habitation provision, and water quality improvement. Declines in eelgrass distribution are often due to anthropogenic processes impacting temperature and water quality. Declines in distribution and abundance highlight the importance of protecting the existing eelgrass, improving environmental conditions allowing for ecosystem restoration, and identifying viable in-kind and out-of-kind compensatory mitigation measures. Considering the limited availability of New England sites for in-kind compensatory mitigation, additional approaches for out-of-kind compensatory mitigation should be considered. These include (1) creation of alternative plant or kelp habitat, (2) using a multi-pronged, multi-habitat and structure approach, (3) contributing to the development of water quality improvement initiatives to encourage current eelgrass bed expansion over time, (4) reduce physical impacts to eelgrass habitat, (5) and identifying locations for future eelgrass habitat suitability based on climate predictions and investing to create future compensatory mitigation habitat in these locations.

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Edwards, Mervyn, Brian Robinson, Mike Stewart, James Hobbs und Tyler London. PPR2027 Research on Performance Test Procedures for Petroleum Road Fuel Tankers. TRL, Februar 2024. http://dx.doi.org/10.58446/wrwu3932.

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The aim of the research reported was to develop ‘performance-based’ finite element modelling approaches and appropriate physical test procedures to approve petroleum road fuel tankers with novel designs that otherwise would not satisfy the current ‘design-based' requirements, i.e. to provide an alternative means of approval that gives more freedom to innovate while maintaining an equivalent (the same or a better) level of safety. The main conclusion of this research regarding the development of performance-based requirements for rollover safety is that the deflections and likelihood of major loss of containment experienced by road fuel tankers in real-world rollover scenarios can be replicated in a suitably specified, two-compartment subsection drop-test (or a full-scale physical topple test) supplemented by abrasion and penetration tests. The main outputs of this research were the (partial) development of performance-based test methods for rollover, together with an understanding (from associated finite element modelling) of the test parameters relevant to current tanker designs, and a route to their future adoption in standards and regulation in the form of an outline technical code for rollover resilience. A secondary output was the development of a better understanding of a frontal impact (tank rupture) scenario and the associated loading of the tank structure through the kingpin assembly / support structure.

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Alessandro, Martín, Carlos Santiso und Mariano Lafuente. The Role of the Center of Government: A Literature Review. Inter-American Development Bank, September 2013. http://dx.doi.org/10.18235/0009130.

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This Technical Note presents a literature review on the Center of Government (CoG). This term refers to the institution or group of institutions that support a country's chief executive (president or prime minister) in leading the political and technical coordination of the government's actions, strategic planning of the government's program, monitoring of performance, and communication of the government's decisions and achievements. These institutions are becoming more and more relevant in a context where an increasing number of crosscutting issues demand whole-of-government approaches and coherent responses. In several countries, the CoG is also increasingly involved in promoting innovations to improve government performance and support departments and agencies in achieving results. This review discusses the conceptual definitions of CoG in the literature; presents their main functions; describes the organization, structure, and management styles of the units typically performing those functions; and analyzes the strengths and weaknesses of the current literature to inform an action-based agenda of CoG strengthening in Latin America and the Caribbean.

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Weng, Shaomeng. Structure-Based Approach for Discovery of Small Molecule Inhibitors Targeted at AKT. Fort Belvoir, VA: Defense Technical Information Center, April 2006. http://dx.doi.org/10.21236/ada466577.

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