Relevant bibliographies by topics / Chemical structure/activite relationship

Contents

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

Academic literature on the topic 'Chemical structure/activite relationship'

Author: Grafiati
Published: 4 June 2021
Last updated: 9 February 2022

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Journal articles on the topic "Chemical structure/activite relationship"

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Wawer, Mathias J., David E. Jaramillo, Vlado Dančík, et al. "Automated Structure–Activity Relationship Mining." Journal of Biomolecular Screening 19, no. 5 (2014): 738–48. http://dx.doi.org/10.1177/1087057114530783.

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Understanding the structure–activity relationships (SARs) of small molecules is important for developing probes and novel therapeutic agents in chemical biology and drug discovery. Increasingly, multiplexed small-molecule profiling assays allow simultaneous measurement of many biological response parameters for the same compound (e.g., expression levels for many genes or binding constants against many proteins). Although such methods promise to capture SARs with high granularity, few computational methods are available to support SAR analyses of high-dimensional compound activity profiles. Man
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UBUKATA, Makoto, Yasuhiko HAMAZAKI, and Kiyoshi ISONO. "Chemical modification of cationomycin and its structure-activity relationship." Agricultural and Biological Chemistry 50, no. 5 (1986): 1153–60. http://dx.doi.org/10.1271/bbb1961.50.1153.

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Ubukata, Makoto, Yasuhiko Hamazaki, and Kiyoshi Isono. "Chemical Modification of Cationomycin and Its Structure-Activity Relationship." Agricultural and Biological Chemistry 50, no. 5 (1986): 1153–60. http://dx.doi.org/10.1080/00021369.1986.10867531.

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Avetisyan, S. A., N. S. Nesunts, N. S. Buyukyan, et al. "Relationship between chemical structure and anticonvulsant activity in succinimides." Pharmaceutical Chemistry Journal 22, no. 4 (1988): 309–13. http://dx.doi.org/10.1007/bf00768251.

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Spiegel, Maciej, Tadeusz Andruniów, and Zbigniew Sroka. "Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study." Antioxidants 9, no. 6 (2020): 461. http://dx.doi.org/10.3390/antiox9060461.

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Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods. These included examination of flavonoids’ molecular and radical structures with natural bonding orbitals analysis, spin density analysis and frontier molecular orbitals theory. Calculations of determinants were performed: specific, for the three possible mechanisms of action—hydrogen atom transfer (HAT), electron transfer–proton transfer (ETPT) and sequential pro
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Gurfinkel, D. M., and A. V. Rao. "Soyasaponins: The Relationship Between Chemical Structure and Colon Anticarcinogenic Activity." Nutrition and Cancer 47, no. 1 (2003): 24–33. http://dx.doi.org/10.1207/s15327914nc4701_3.

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Zhong, Yue, Chao Zhao, Wen-Yu Wu, et al. "Total synthesis, chemical modification and structure-activity relationship of bufadienolides." European Journal of Medicinal Chemistry 189 (March 2020): 112038. http://dx.doi.org/10.1016/j.ejmech.2020.112038.

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Thanikaivelan, P., V. Subramanian, J. Raghava Rao, and Balachandran Unni Nair. "Application of quantum chemical descriptor in quantitative structure activity and structure property relationship." Chemical Physics Letters 323, no. 1-2 (2000): 59–70. http://dx.doi.org/10.1016/s0009-2614(00)00488-7.

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Bianco, Éverson Miguel, Valéria Laneuville Teixeira, Renato Crespo Pereira, et al. "Brown Seaweed Defensive Chemicals: A Structure-activity Relationship Approach for the Marine Environment." Natural Product Communications 4, no. 2 (2009): 1934578X0900400. http://dx.doi.org/10.1177/1934578x0900400202.

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The literature describes several diterpenes from brown seaweeds that act as defensive chemicals against natural enemies, such as competitors, epiphytes, pathogenic bacteria and herbivores. A structure-activity relationship is here presented using a new molecular modeling approach to identify structural and chemical features important to the defensive profile of four structurally related diterpenes (three dolastanes and one seco-dolastane) from Canistrocarpus cervicornis against the feeding process of the omnivorous sea urchin Lytechinus variegatus. Our experimental data revealed the herbivory
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Li, Yang, Yan-peng Li, Jun He, et al. "The Relationship between Pharmacological Properties and Structure- Activity of Chrysin Derivatives." Mini-Reviews in Medicinal Chemistry 19, no. 7 (2019): 555–68. http://dx.doi.org/10.2174/1389557518666180424094821.

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Chrysin is a natural product of a flavonoid compound. Chemically, chrysin consists of two phenyl rings (A and B) and a heterocyclic ring (C). Biologically, chrysin exerts many different physiological activities. In recent years, with the in-depth development for more active drugs, the synthesis and biological activities of chrysin derivatives have been well studied. Besides, structure-activity relationship of chrysin revealed that the chemical construction meets the critical chemical structural necessities of flavonoids for numerous pharmacological activities. It is generally believed that mod
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Dissertations / Theses on the topic "Chemical structure/activite relationship"

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Yadav, Barkha J. "UNDERSTANDING STRUCTURE-ACTIVITY RELATIONSHIP OF SYNTHETIC CATHINONES (BATH SALTS) UTILIZING METHYLPHENIDATE." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/5955.

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Synthetic cathinones are stimulant drugs of abuse that act at monoamine transporters e.g. the dopamine transporter (DAT) as releasing agents or as reuptake inhibitors. More than >150 new synthetic cathinones have emerged on the clandestine market and have attracted considerable attention from the medical and law enforcement communities. threo-Methylphenidate (tMP) is an FDA approved drug for the treatment of ADHD and narcolepsy, which also acts as a DAT reuptake inhibitor and is widely abused. tMP and synthetic cathinones share some structural similarities and extensive structure-activity rela
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Morisse, Clément. "The structure/activity relationship of nitrobenzene hydrogenation over Pd/alumina catalysts." Thesis, University of Glasgow, 2015. http://theses.gla.ac.uk/6384/.

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The hydrogenation of nitrobenzene to form aniline is a large-scale industrial process performed using a variety of heterogeneous catalysts. One variant of the process involves the application of alumina-supported Pd catalysts. Although several 0.3 wt% Pd/alumina formulations exhibit high aniline selectivity (ca. 98%), different grades of these catalysts favour different impurities. It is observed that the impurities arise from different reaction pathways depending on the provenance of the catalyst. In order to investigate whether the origins of impurity formation are connected to catalyst stru
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Sterby, Mia. "Dissecting the Structure-Activity Relationship of Hairpinin, a Plant Derived Antimicrobial Peptide." Thesis, Uppsala universitet, Avdelningen för farmakognosi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-226582.

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Antibiotic resistance is a growing health issue that necessitates development of alternative drugs with antimicrobial properties. Antimicrobial peptides are a promising group of compounds in this respect and are used by all varieties of living organisms to defend against invading or competing organisms. Hairpinin is an antimicrobial peptide isolated from Echinochloa crus-galli that has previously been found to have antifungal activity. In this study, truncated variants of hairpinin were synthesized and their antifungal activity tested against Candida albicans, Aspergillus fumigatus, and Saccha
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Wang, Fang. "Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities." FIU Digital Commons, 2009. http://digitalcommons.fiu.edu/etd/174.

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Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbi
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Wang, Shaomeng. "Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561.

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Fraser, Rebecca Dawn. "Isolation of natural product inhibitors and synthesis of inhibitors of signal transduction : Part II structure-activity relationship for a series of glycosidase inhibitors." Diss., Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/30508.

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Dimayuga, Mario Arnulfo De Leon. "Structure-activity relationship studies of biological activities of chemicals." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1055532031.

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Baldasare, Corey Adam. "Quantum Chemical pKa Estimation of Carbon Acids, Saturated Alcohols, and Ketones via Quantitative Structure-Activity Relationships." Wright State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=wright1598550823525731.

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Vialle, Émilie. "Réactivité des polyéthers ionophores et des coumarines : vers des systèmes moléculaires efficaces pour la santé animale." Phd thesis, Université Claude Bernard - Lyon I, 2011. http://tel.archives-ouvertes.fr/tel-00867741.

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L'objectif de cette thèse, réalisée en collaboration avec la société Mérial, concerne la santé animale et s'oriente vers la synthèse de molécules actives à visée préventive ou thérapeutique. Deux sujets distincts sont abordés. Dans un premier temps, le but recherché est la synthèse d'une série de molécules présentant une activité anti-coccidienne pour le traitement préventif des poulets. Quarante-trois composés originaux, issus d'une synthèse courte à deux ou trois étapes, ont été préparés par hémi-synthèse de la monensine. Quinze molécules ont été testées in vitro et trois d'entre elles montr
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Klimenko, Kyrylo. "Computer-aided drug design of broad-spectrum antiviral compounds." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF008/document.

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De nouveaux antiviraux à large spectre, agissant comme intercalant d'acides nucléiques, ont été identifiés par criblage virtuel et grâce à des cartes de l’espace chimique. La 1ère partie de la thèse présente le modèle QSPR pour la solubilité aqueuse des molécules organiques dans une grande gamme de températures. Ce modèle a été utilisé pour l'évaluation de la solubilité des composés antiviraux. Dans la 2ème partie de cette thèse, les filtres structuraux, les modèles QSAR et pharmacophores sont présentés. Leur utilisation pour cribler une base de données contenant plus de 3,2 M de composés est
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Books on the topic "Chemical structure/activite relationship"

1

Arya, D. P. Aminoglycoside antibiotics: From chemical biology to drug discovery. Wiley-Interscience, 2007.

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D, Hegeman Adrian, ed. Enzymatic reaction mechanisms. Oxford University Press, 2006.

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Lien, Eric J. SAR: Side effects and drug design. Dekker, 1987.

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Robert, Rein, and Golombek Amram, eds. Computer-assisted modeling of receptor-ligand interactions: Theoretical aspects and applications to drug design : proceedings of the 1988 OHOLO Conference held in Eilat, Israel, April 24-28, 1988. Liss, 1989.

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Knaak, James B., Charles Timchalk, and Rogelio Tornero-Velez. Parameters for pesticide QSAR and PBPK/PD models for human risk assessment. Edited by American Chemical Society and American Chemical Society. Division of Agrochemicals. American Chemical Society, 2012.

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Efremov, German. Modeling of chemical and technological processes. INFRA-M Academic Publishing LLC., 2020. http://dx.doi.org/10.12737/1090526.

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In an accessible form, the textbook presents the theoretical foundations of physical and mathematical modeling; considers the modeling of mass, heat and momentum transfer processes, the relationship and analogy between them; studies the theory of similarity, its application in modeling, models of the structure of flows in apparatuses. Experimental-statistical and experimental-analytical modeling methods are also described, which include "black box" methods, planning passive, active full and fractional factor experiments, and adjusting models based on the results of the experiment. At the same
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Jürgen, Jacob. Sulfur analogues of polycyclic aromatic hydrocarbons (thiaarenes): Environmental occurrence, chemical and biological properties. Cambridge University Press, 1990.

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Goydan, Rosemary. Development of a data base on chemical migration from polymeric materials. U.S. Environmental Protection Agency, Risk Reduction Engineering Laboratory, 1990.

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Goydan, Rosemary. Development of a data base on chemical migration from polymeric materials. U.S. Environmental Protection Agency, Risk Reduction Engineering Laboratory, 1990.

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Sunjic, Vitomir. Signposts to Chiral Drugs: Organic Synthesis in Action. Springer Basel AG, 2011.

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Book chapters on the topic "Chemical structure/activite relationship"

1

Kanikkannan, Narayan, and R. Jayachandra Babu. "Structure-Activity Relationship of Chemical Penetration Enhancers." In Percutaneous Penetration Enhancers Chemical Methods in Penetration Enhancement. Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-662-47039-8_4.

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Rosenthal, Ionel, and Ehud Ben-Hur. "Photosensitization by Phthalocyanines. Chemical Structure — Photodynamic Activity Relationship." In Photobiology. Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3732-8_92.

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Cantelli-Forti, Giorgio, G. L. Biagi, P. A. Borea, et al. "Relationship Between Structure and Mutagenic/Carcinogenic Activity of Short Chain Aliphatic Halocompounds: A Collaborative Project." In Chemical Carcinogenesis. Springer US, 1988. http://dx.doi.org/10.1007/978-1-4757-9640-7_6.

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Oishi, Tohru. "Structure-Activity Relationship Studies of Maitotoxin Based on Chemical Synthesis." In Cutting-Edge Organic Synthesis and Chemical Biology of Bioactive Molecules. Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-6244-6_6.

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Paulus, W. "Relationship between chemical structure and activity or mode of action of microbicides." In Directory of Microbicides for the Protection of Materials. Springer Netherlands, 2004. http://dx.doi.org/10.1007/1-4020-2818-0_2.

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Page, M. I. "Structure-activity relationships: chemical". У The Chemistry of β-Lactams. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2928-2_2.

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Nendza, Monika. "Assessments of chemical mixtures." In Structure—Activity Relationships in Environmental Sciences. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5805-7_8.

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Nendza, Monika. "Descriptors of the chemical structures." In Structure—Activity Relationships in Environmental Sciences. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5805-7_2.

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Peeters, Jozef, J. Vertommen, I. Langhans, W. Boullart, J. Van Hoeymissen, and V. Pultau. "Kinetic Studies of Reactions of Alkylperoxy and Haloalkylperoxy Radicals with NO. A Structure-Activity Relationship for Reactions of OH with Alkenes and Polyalkenes." In Chemical Processes in Atmospheric Oxidation. Springer Berlin Heidelberg, 1997. http://dx.doi.org/10.1007/978-3-642-59216-4_17.

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Grilli, S., S. Bartoli, B. Bonora, et al. "Genotoxicity of Chloroethanes and Structure-Activity Relationships." In Chemical Carcinogenesis 2. Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3694-9_38.

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Conference papers on the topic "Chemical structure/activite relationship"

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Li, Haidi, Weiping Yin, Pu Liu, and Huaqing Liu. "Oligostilbenoids Investigation of Structure-Activity Relationship with Chemical Biology Information." In 2015 Seventh International Conference on Measuring Technology and Mechatronics Automation (ICMTMA). IEEE, 2015. http://dx.doi.org/10.1109/icmtma.2015.178.

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Casagrande, Anne-Sophie, Florence Bachelot, Séverine Coutadeur, et al. "Abstract 2165: Structure activity relationship of a novel chemical class of Dyrk inhibitors." In Proceedings: AACR 104th Annual Meeting 2013; Apr 6-10, 2013; Washington, DC. American Association for Cancer Research, 2013. http://dx.doi.org/10.1158/1538-7445.am2013-2165.

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Angelo, Rafaela M., Andreia K. Io, Matheus P. Almeida, et al. "OntoQSAR: an Ontology for Interpreting Chemical and Biological Data in Quantitative Structure-Activity Relationship Studies." In 2020 IEEE 14th International Conference on Semantic Computing (ICSC). IEEE, 2020. http://dx.doi.org/10.1109/icsc.2020.00042.

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Li, Yu, Xiaoyu Cai, Yaling Zeng, and Long Jiang. "Polycyclic aromatic hydrocarbons quantitative structure–activity relationship model based on quantum chemical parameters through density functional theory." In International conference on Human Health and Medical Engineering. WIT Press, 2014. http://dx.doi.org/10.2495/hhme130811.

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Oukhemanou, F., A. Maldonado, P. Moreau, and B. Creton. "Application of Quantitative Structure-property Relationship (QSPR) Method for Chemical EOR." In IOR 2013 - 17th European Symposium on Improved Oil Recovery. EAGE Publications BV, 2013. http://dx.doi.org/10.3997/2214-4609.20142620.

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Brown, Ronald, Shannon White, Jennifer Goode, Prachi Pradeep, and Stephen Merrill. "Use of QSAR Modeling to Predict the Carcinogenicity of Color Additives." In ASME 2013 Conference on Frontiers in Medical Devices: Applications of Computer Modeling and Simulation. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/fmd2013-16161.

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Patients may be exposed to potentially carcinogenic color additives released from polymers used to manufacture medical devices; therefore, the need exists to adequately assess the safety of these compounds. The US FDA Center for Devices and Radiological Health (CDRH) recently issued draft guidance that, when final, will include FDA’s recommendations for the safety evaluation of color additives and other potentially toxic chemical entities that may be released from device materials. Specifically, the draft guidance outlines an approach that calls for evaluating the potential for the color addit
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Churu, Gitogo, Hongbing Lu, and Nicholas Leventis. "Nano-Engineering Silica Aerogel Structure to Determine the Property-Structure Relationship." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-12318.

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We characterize mechanically strong nano/meso-porous cross-linked templated silica aerogels that were synthesized through the sol gel process and reinforced by nano casting a 4–10nm thick conformal layer of isocynate derived polymer. Tri-block co-polymer (pluronic P123) was used as a structure directing agent to produce ordered mesoporous walls while 1, 3, 5 trimethylbenzene (TMB) was added as micelle-swelling reagent to regulate the size of the pores. The shape and size of the micro and meso pores were nano engineered by varying the amount of chemical surfactant as well as the concentration o
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Moreau, Patrick, Fanny Oukhemanou, Ana Maldonado, and Benoit Creton. "Application of Quantitative Structure-Property Relationship (QSPR) Method for Chemical EOR Surfactant Selection." In SPE International Symposium on Oilfield Chemistry. Society of Petroleum Engineers, 2013. http://dx.doi.org/10.2118/164091-ms.

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Khalloufi, Seddik, Thanh Khuong Nguyen, and Cristina Ratti. "Mathematical relationship between glass transition temperature and water activity of cellular and non-cellular food systems." In 21st International Drying Symposium. Universitat Politècnica València, 2018. http://dx.doi.org/10.4995/ids2018.2018.7658.

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Cellular and non-cellular-solid food systems were used to obtain experimental data of aw and Tg as a function of moisture content during drying. GAB, Gordon-Taylor, and Khalloufi-Ratti models were used to obtain the state diagrams of the four food systems investigated. The results suggest that the GAB and Khalloufi-Ratti models can successfully be used to capture the experimental data. In terms of plasticizing effect, it seems that cellular and non-cellular systems have comparable values. Although the number of food samples explored in this study was limited, it is suggested that the chemical
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Basak, Subhash, Subhabrata Majumdar, Subhash Basak, Subhash Basak, Subhash Basak, and Subhabrata Majumdar. "Hierarchical quantitative structure-activity relationships (HiQSARs) for the prediction of physicochemical and toxicological properties of chemicals using computed molecular descriptors." In MOL2NET, International Conference on Multidisciplinary Sciences. MDPI, 2015. http://dx.doi.org/10.3390/mol2net-1-b038.

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Reports on the topic "Chemical structure/activite relationship"

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Idakwo, Gabriel, Sundar Thangapandian, Joseph Luttrell, Zhaoxian Zhou, Chaoyang Zhang, and Ping Gong. Deep learning-based structure-activity relationship modeling for multi-category toxicity classification : a case study of 10K Tox21 chemicals with high-throughput cell-based androgen receptor bioassay data. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/41302.

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Deep learning (DL) has attracted the attention of computational toxicologists as it offers a potentially greater power for in silico predictive toxicology than existing shallow learning algorithms. However, contradicting reports have been documented. To further explore the advantages of DL over shallow learning, we conducted this case study using two cell-based androgen receptor (AR) activity datasets with 10K chemicals generated from the Tox21 program. A nested double-loop cross-validation approach was adopted along with a stratified sampling strategy for partitioning chemicals of multiple AR
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Anderson, T. A., and B. T. Walton. Structure-activity relationships for the degradation of a mixture of organic chemicals in soil. Office of Scientific and Technical Information (OSTI), 1989. http://dx.doi.org/10.2172/5908573.

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