Relevant bibliographies by topics / SAR (Structure activity relationship)

Contents

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

Academic literature on the topic 'SAR (Structure activity relationship)'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "SAR (Structure activity relationship)"

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Ma, Anqi, Wenyu Yu, Yan Xiong, Kyle V. Butler, Peter J. Brown, and Jian Jin. "Structure–activity relationship studies of SETD8 inhibitors." MedChemComm 5, no. 12 (2014): 1892–98. http://dx.doi.org/10.1039/c4md00317a.

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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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Devillers, J., A. Doucet-Panaye, and J. P. Doucet. "Structure–activity relationship (SAR) modelling of mosquito larvicides." SAR and QSAR in Environmental Research 26, no. 4 (2015): 263–78. http://dx.doi.org/10.1080/1062936x.2015.1026571.

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Wu, Tao, Osafo Raymond Kwaku, Hai-Zhou Li, Chong-Ren Yang, Long-Jiao Ge, and Min Xu. "Sense Ginsenosides From Ginsengs: Structure-Activity Relationship in Autophagy." Natural Product Communications 14, no. 6 (2019): 1934578X1985822. http://dx.doi.org/10.1177/1934578x19858223.

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The term ginseng refers to the dried roots of several plants belonging to the genus Panax of the Araliaceae family. The 3 major commercial ginsengs are Panax notoginseng (Burk.) F.H. Chen (Notoginseng), P. ginseng C.A. Meyer (Ginseng), and P. quinquefolius L. (American ginseng), which have been used as herbal medicines. Over 18,000 papers on ginsengs have been published on the basis of their structural diversity and biological activities. Many reviews have summarized the phytochemistry, pharmacology, and clinical use of ginsengs, but the structure-activity relationship (SAR) of ginsenosides fr
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T., Shubhavathi1 Raghu Ram Achar2 B.S. Priya1*. "3-BENZAZEPINONE DERIVATIVES: ANTIOXIDANT ACTIVITY AND ITS STRUCTURE ACTIVITY RELATIONSHIP (SAR) STUDIES." INDO AMERICAN JOURNAL OF PHARMACEUTICAL RESEARCH 07, no. 01 (2017): 7415–19. https://doi.org/10.5281/zenodo.1006933.

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A series of 3-benzazepinone (3-BZ) derivatives were tested for their in vitro antioxidant efficacy by DPPH and LPO assays and compared with standard Butylated Hydroxyl Anisole (BHA). The derivatives containing electron donating groups viz., OH, OCH3 were found to be good antioxidants compared to BHA. While, the compounds containing electron withdrawing moiety viz., NO2, Cl, Br, and F were found to be less active compared to standard BHA. The structure activity relationship studies suggest that the electron donating moieties majorly contribute to the anti-oxidant property of the potent compound
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Nyembe, Priscilla L., Thandokuhle Ntombela, and Maya M. Makatini. "Review: Structure-Activity Relationship of Antimicrobial Peptoids." Pharmaceutics 15, no. 5 (2023): 1506. http://dx.doi.org/10.3390/pharmaceutics15051506.

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Due to their broad-spectrum activity against Gram-negative and Gram-positive bacteria, natural antimicrobial peptides (AMPs) and their synthetic analogs have emerged as prospective therapies for treating illnesses brought on by multi-drug resistant pathogens. To overcome the limitations of AMPs, such as protease degradation, oligo-N-substituted glycines (peptoids) are a promising alternative. Despite having the same backbone atom sequence as natural peptides, peptoid structures are more stable because, unlike AMP, their functional side chains are attached to the backbone nitrogen (N)-atom rath
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Gao, Yong-Guang, Xiao Lin, Kai Dang, et al. "Structure–activity relationship of novel low-generation dendrimers for gene delivery." Organic & Biomolecular Chemistry 16, no. 42 (2018): 7833–42. http://dx.doi.org/10.1039/c8ob01767k.

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Liu, Xiaofan, Yanping Wang, Richard I. Duclos, and George A. O’Doherty. "Stereochemical Structure Activity Relationship Studies (S-SAR) of Tetrahydrolipstatin." ACS Medicinal Chemistry Letters 9, no. 3 (2018): 274–78. http://dx.doi.org/10.1021/acsmedchemlett.8b00050.

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Mukesh, Bugalia, B. Puranik Sangamesh, Saraswat Rohit, Jhajharia Mahesh, and Sharma Prashant. "Synthesis of Thiazoles and 1,3,4-Thiadiazoles Bearing Spectral Studies, Biological Evaluation and Structure Activity relationship." International Journal of Engineering Research & Science 6, no. 7 (2020): 21–33. https://doi.org/10.5281/zenodo.4095165.

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<strong>Abstract</strong><strong>&mdash;</strong> A novel series of thiazole based-1,3,4-thiadiazoles were designed and prepared via the reaction of the 2-(4-methyl-2-phenylthiazole-5-carbonyl)-N-phenylhydrazinecarbothioamide with the appropriate hydrazonoyl chlorides. The structures of the newly synthesized compounds were established based on spectroscopic evidences and their alternative syntheses. Thirteen new 1,3,4-thiadiazoles have been evaluated for their anticancer activity against liver carcinoma cell line (HepG2). Also, their structure activity relationship (SAR) was studied. The 1,3,4
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Schiffrer, Eva Shannon, Izidor Sosič, Andrej Šterman, et al. "A focused structure–activity relationship study of psoralen-based immunoproteasome inhibitors." MedChemComm 10, no. 11 (2019): 1958–65. http://dx.doi.org/10.1039/c9md00365g.

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Dissertations / Theses on the topic "SAR (Structure activity relationship)"

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Morsman, Janine M. "Structure-activity relationships (SAR) for cytochrome P4502C9." Thesis, University of Aberdeen, 1999. http://digitool.abdn.ac.uk/R?func=search-advanced-go&find_code1=WSN&request1=AAIU536139.

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In this project, an SAR approach was used to assess the putative active site interactions, using analogues of phenytoin (a co-regulated substrate), sulfaphenazole (CYP2C9-specific inhibitor) and bis-triazole antifungals (thought to exhibit less specific inhibition). <I>K</I><SUB>i</SUB> values were determined for the inhibition of tolbutamide methylhydroxylation. N2 of phenytoin is a postulated H-bond donor. Substitution (CH<SUB>3</SUB> or NH<SUB>2</SUB>), reduced inhibitory potency from 46 μM to 74 μM and 98 μM, respectively. Inhibition was competitive. Removal of a phenyl ring removed inhibi
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Lock, Ruth E. "Structure-activity relationships (SAR) for cytochrome P4502C19." Thesis, University of Aberdeen, 1999. http://digitool.abdn.ac.uk/R?func=search-advanced-go&find_code1=WSN&request1=AAIU535752.

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Investigation of structure-activity relationships (SAR) for cytochrome P450 isoenzymes has implications for the prediction of drug-drug interactions. To date, the majority of research relating to the structure-activity relationships for P450 isoenzymes has concentrated on CYP2D6, CYP2E1, and CYP2C9. Knowledge of the likelihood of an interaction between a new chemical entity (NCE) and CYP2C19 is also of interest due to the existence of a genetic polymorphism in this enzyme. SAR for CYP2C19 were investigated in human liver microsomes (n=3) and CYP2C19 SUPERSOMES<SUP>TM</SUP> (n=2), by determinin
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Skytte, Dorthe. "Antimalarial norneolignans, synthesis and SAR & synthesis of beta-lactams /." Cph. : Danish University of Pharmaceutical Sciences, Department of Medicinal Chemistry, 2005. http://www.dfuni.dk/index.php/Dorthe_Mondrup_Skytte/2238/0/.

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Kayastha, Shilva. "New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF042/document.

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Cette thèse est dédiée à l’analyse systématique de l’espace chimique, et des relations structure-activité (SAR) en particulier. L’ouvrage présente des nouveaux protocoles d’analyse combinant des méthodes classiques et originales, dans le but d’analyser les SAR à l’échelle globale ainsi que locale. L’analyse globale des espaces chimiques repose sur la recherche des motifs structuraux privilégiés par cartographie topographique générative (GTM), ainsi que par analyse classique des « châssis » moléculaires. La cartographie a été ensuite couplée avec l’analyse de réseaux chimiques (CSN), permettant
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FIORINI, Stella. "Primi studi SAR (structure activity relationship) del Neuropeptide S. Modifiche chimiche per migliorare la farmacocinetica della Nocicettina." Doctoral thesis, Università degli studi di Ferrara, 2009. http://hdl.handle.net/11392/2388726.

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Neuropeptide S (NPS) is the last endogenous peptide identified via the reverse pharmacology approach. The human form of NPS is a 20 residue peptide of the following primary sequence, SFRNGVGTGMKKTSFQRAKS, which is highly conserved among species. After its pairing with NPS, the previously orphan G-protein coupled receptor (GPCR) GPR154 was named the NPS receptor and abbreviated as NPSR. NPSR shows low homology to other members of the GPCR family. Cells stably expressing NPSR display a transient increase in the initial Ca2+ concentration levels in response to nanomole concentrations of NP
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Andersson, Patrik. "Physico-chemical characteristics and quantitative structure-activity relationships of PCBs." Doctoral thesis, Umeå University, Chemistry, 2000. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-17.

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<p>The polychlorinated biphenyls (PCBs) comprise a group of 209 congeners varying in the number of chlorine atoms and substitution patterns. These compounds tend to be biomagnified in foodwebs and have been shown to induce an array of effects in exposed organisms. The structural characteristics of the PCBs influence their potency as well as mechanism of action. In order to assess the biological potency of these compounds a multi-step quantitative structure-activity relationship (QSAR) procedure was used in the project described in this thesis.</p><p>The ultraviolet absorption (UV) spectra were
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Sköld, Christian. "Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT2 receptor. The bioactive conformation of a peptide can provide important guidance in peptidomi
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Stenberg, Mia. "In silico tools in risk assessment : of industrial chemicals in general and non-dioxin-like PCBs in particular." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-50609.

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Industrial chemicals in European Union produced or imported in volumes above 1 tonne annually, necessitate a registration within REACH. A common problem, concerning these chemicals, is deficient information and lack of data for assessing the hazards posed to human health and the environment. Animal studies for the type of toxicological information needed are both expensive and time consuming, and to that an ethical aspect is added. Alternative methods to animal testing are thereby requested. REACH have called for an increased use of in silico tools for non-testing data as structure-activity re
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Sköld, Christian. "Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala University, Organic Pharmaceutical Chemistry, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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<p>Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT<sub>2</sub> receptor.</p><p>The bioactive conformation of a peptide can provide important g
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Fidalgo, Lopez Javier. "Design, synthesis and biological evaluation of TG2 transglutaminase inhibitors." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSE1190/document.

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La transglutaminase tissulaire (TG2) est une enzyme de la famille des transglutaminases (EC 2.3.2.13) qui est exprimée de manière ubiquitaire chez les mammifères. Cette enzyme catalyse la formation d'une liaison amide intra- ou intermoléculaire entre un résidu glutamine et un résidu lysine. Ce processus biologique conduit à la modification post-traductionnelle des protéines. Un nombre croissant de publications associe la surexpression de cette enzyme et la déréglementation de son activité, avec un certain nombre de pathologiques humaines telles que les maladies neurodégénératives (maladie d’Al
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Books on the topic "SAR (Structure activity relationship)"

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

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Dastmalchi, Siavoush, Maryam Hamzeh-Mivehroud, and Babak Sokouti. Quantitative Structure–Activity Relationship. CRC Press, 2018. http://dx.doi.org/10.1201/9781351113076.

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H, Zaidi Zafar, Smith David L, and International Symposium on Protein Structure-Function Relationship (4th : 1995 : Karachi, Pakistan), eds. Protein structure--function relationship. Plenum Press, 1996.

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Boutla, E. Structure and activity relationship in low temperature shift catalysis. UMIST, 1993.

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S, Rapaka Rao, Makriyannis Alexandros, and National Institute on Drug Abuse., eds. Structure-activity relationships of the cannabinoids. U.S. Dept. of Health and Human Services, Public Health Service, Alcohol, Drug Abuse, and Mental Health Administration, National Institute on Drug Abuse, 1987.

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Horisberger, Jean-Daniel. The Na,K-ATPase: Structure-function relationship. R.G. Landes, 1994.

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Isaac, J. Structure/activity relationship of Cu/ZnO/Al203 methanol synthesis catalysts. UMIST, 1997.

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Zemicael, F. W. Structure/activity relationship of cu/zno/al2o3 methanol synthesis catalysis. UMIST, 1993.

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name, No. Quantitative structure-activity relationship (QSAR) models of mutagens and carcinogens. CRC Press, 2002.

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Romualdo, Benigni, ed. Quantitative structure-activity relationship (QSAR) models of mutagens and carcinogens. CRC Press, 2003.

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Book chapters on the topic "SAR (Structure activity relationship)"

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Marquez, Victor E. "Structure-Activity Relationships (SAR)." In The Ups and Downs in Drug Design. CRC Press, 2021. http://dx.doi.org/10.1201/9781003203506-2.

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Rivier, Jean, Catherine Rivier, Steve Sutton, et al. "Structure activity relationships (SAR) of corticotropin releasing factor." In Peptides. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-010-9069-8_52.

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Baltz, Richard H. "Daptomycin and A54145: Structure-Activity Relationship (SAR) Studies Enabled by Combinatorial Biosynthesis." In Natural Products. John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118794623.ch23.

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Singh, Anamika, Erica M. Haslach, and Carrie Haskell-Luevano. "Structure-Activity Relationships (SAR) of Melanocortin and Agouti-Related (AGRP) Peptides." In Advances in Experimental Medicine and Biology. Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-6354-3_1.

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Holder, Jerry Ryan, Rayna M. Bauzo, Zhimin Xiang, and Carrie Haskell-Luevano. "Structure-Activity Relationship Studies (SAR) of Melanocortin Agonists Central His-Phe-Arg-Trp Sequence." In Peptides: The Wave of the Future. Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0464-0_329.

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Rivier, J. E., C. Rivier, S. C. Koerber, et al. "Structure activity relationships (SAR) of somatostatin, gonadotropin, corticotropin and growth hormone releasing factors." In Peptides. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2264-1_7.

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Hu, Ye, and Jürgen Bajorath. "SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces." In Methods in Molecular Biology. Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-8639-2_11.

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Glowienke, Susanne, and Catrin Hasselgren. "Use of Structure Activity Relationship (SAR) Evaluation as a Critical Tool in the Evaluation of the Genotoxic Potential of Impurities." In Genotoxic Impurities. John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9780470929377.ch4.

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Bajorath, Jürgen. "Quantitative Structure Activity Relationship." In Encyclopedia of Cancer. Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-27841-9_4882-2.

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Bajorath, Jürgen. "Quantitative Structure Activity Relationship." In Encyclopedia of Cancer. Springer Berlin Heidelberg, 2017. http://dx.doi.org/10.1007/978-3-662-46875-3_4882.

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Conference papers on the topic "SAR (Structure activity relationship)"

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Xue, Z., B. Wan, L. Chen, S. Zhao, and D. Ding. "Structure-activity relationship of LYSO:Ce crystal." In 2024 IEEE Nuclear Science Symposium (NSS), Medical Imaging Conference (MIC) and Room Temperature Semiconductor Detector Conference (RTSD). IEEE, 2024. http://dx.doi.org/10.1109/nss/mic/rtsd57108.2024.10655088.

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Kouznetsov, D. L., O. Yu Podkopaeva, Yu V. Chizhov, G. P. Antroshenko, S. M. Shevchenko, and A. I. Altsybeeva. "Relationship between the Structure and Activity of Volatile Corrosion Inhibitors Derived from Cyclic Amines." In CORROSION 2001. NACE International, 2001. https://doi.org/10.5006/c2001-01192.

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Abstract Products of the condensation reaction between morpholine or cyclohexylamine and benzaldehydes have been used extensively as volatile inhibitors of atmospheric corrosion, as well as components of lubricant compositions, biocides and preservatives in automotive cooling liquids and fuels. In this study, we examined the relationship between the electronic structure and inhibition performance of the compounds in an atmospheric corrosion test. The condensation products have significantly lower vapor pressure than parent amines, resulting in longer residence times of inhibitor species at a m
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Pitakbut, Thanet, Gia-Nam Nguyen, and Oliver Kayser. "Anti-SARS-CoV2 MPro activity of THC, CBD, and CBN and their structure-activity relationship (SAR)." In GA – 69th Annual Meeting 2021, Virtual conference. Georg Thieme Verlag, 2021. http://dx.doi.org/10.1055/s-0041-1736934.

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Swande, Peter, Vitalis Anoh, and Stephen Agbo. "Antimicrobial Evaluation of Some Monoazaphenoxazines Carboxamides: A Structural Activity Relationship (SAR)." In The 18th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2014. http://dx.doi.org/10.3390/ecsoc-18-b008.

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Wang, Kevin, Spencer Hahn, Hari Santhapuram, et al. "Abstract 4462: Structure-activity relationship studies for PSMA-targeted tubulysin conjugates." In Proceedings: AACR Annual Meeting 2014; April 5-9, 2014; San Diego, CA. American Association for Cancer Research, 2014. http://dx.doi.org/10.1158/1538-7445.am2014-4462.

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Zbancioc, Gheorghita, Costel Moldoveanu, and Ionel I. Mangalagiu. "Syntheses of new benzoquinoline derivatives with anticancer activity." In Conferința științifică națională cu participare internațională "Integrare prin cercetare și inovare", dedicată Zilei Internaționale a Științei pentru Pace și Dezvoltare. Moldova State University, 2025. https://doi.org/10.59295/spd2024n.92.

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This work synthesized various novel benzo[c]quinoline compounds, detailed their structural features, and examined their anticancer activity in vitro. First, the nitrogen atom in benzo[c]quinoline is quaternized, and the in situ-formed ylide is then subjected to a [3+2] dipolar cycloaddition reaction. A detailed investigation was conducted to determine how successful traditional thermal heating (TH) synthesis was in comparison to microwave (MW) and ultrasonic (US) irradiation. FTIR, HRMS, and NMR were the three spectral techniques that were used to prove the structure of all the obtained compou
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Olayide, Israel, Kathryn Braden, Daniela Salvemini, and Christopher K. Arnatt. "Synthesis and Structure-Activity Relationship of SAE-14 Analogs as G-Protein Coupled Receptor 183 Antagonists." In ASPET 2023 Annual Meeting Abstracts. American Society for Pharmacology and Experimental Therapeutics, 2023. http://dx.doi.org/10.1124/jpet.122.542210.

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Hijikata-Okunomiya, A., S. Okamoto, R. Kikumoto, and Y. Tamao. "STEREOGEOMETRY OP THE ACTIVE SITES OF SERINE ENZYMES GATHERED FROM SYNTHETIC THROMBIN-INHIBITORS." In XIth International Congress on Thrombosis and Haemostasis. Schattauer GmbH, 1987. http://dx.doi.org/10.1055/s-0038-1644606.

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MD-805 is a potent thrombin-inhibitor having the structure of tri-pods; Arg skeletone, N-terminal side and C-terminal side. MD-805 showed weaker inhibitory activity to other enzymes than thrombin. In this report, to gather more detailed informations about the structural features of serine enzymes concerning the specificity, we experimentally examined the structure-activity relationship (SAR) of a number of arginine derivatives including MD-805 and theoretically generated a MD-805-trypsin complex model using the results of X-ray crystallography of MD-805 and BPTI-trypsin complex by calculation
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Iida, Joji, Marc L. Prazo, Yifeng Lu, Elisabeth T. Bell-Loncella, and Craig D. Shriver. "Abstract P6-02-09: Structure-activity relationship of ruthenium (Ru) complexes to inhibit breast cancer growth and metastasis." In Thirty-Seventh Annual CTRC-AACR San Antonio Breast Cancer Symposium; December 9-13, 2014; San Antonio, TX. American Association for Cancer Research, 2015. http://dx.doi.org/10.1158/1538-7445.sabcs14-p6-02-09.

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Aftab, Blake T., Wei Shi, Benjamin A. Nacev, Sarah Head, Jun O. Liu, and Charles M. Rudin. "Abstract C147: Itraconazole side-chain analogs reveal a distinct structure-activity relationship for inhibition of hedgehog pathway signaling." In Abstracts: AACR-NCI-EORTC International Conference: Molecular Targets and Cancer Therapeutics--Nov 12-16, 2011; San Francisco, CA. American Association for Cancer Research, 2011. http://dx.doi.org/10.1158/1535-7163.targ-11-c147.

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Reports on the topic "SAR (Structure activity relationship)"

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Altstein, Miriam, and Ronald Nachman. Rationally designed insect neuropeptide agonists and antagonists: application for the characterization of the pyrokinin/Pban mechanisms of action in insects. United States Department of Agriculture, 2006. http://dx.doi.org/10.32747/2006.7587235.bard.

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The general objective of this BARD project focused on rationally designed insect neuropeptide (NP) agonists and antagonists, their application for the characterization of the mechanisms of action of the pyrokinin/PBAN (PK-PBAN) family and the development of biostable, bioavailable versions that can provide the basis for development of novel, environmentally-friendly pest insect control agents. The specific objectives of the study, as originally proposed, were to: (i) Test stimulatory potencies of rationally designed backbone cyclic (BBC) peptides on pheromonotropic, melanotropic, myotropic and
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Kim, Yun-mi, Samuel Farrah, and Ronald H. Baney. Structure--Antimicrobial Activity Relationship Comparing a New Class of Antimicrobials, Silanols, to Alcohols and Phenols. Defense Technical Information Center, 2006. http://dx.doi.org/10.21236/ada447843.

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Avery, Mitchell A. Drug Development of the Antimalarial Agent Artemisinin: Total Synthesis, Analog Synthesis, and Structure-Activity Relationship Studies. Defense Technical Information Center, 1990. http://dx.doi.org/10.21236/adb152141.

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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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Boyarchenko, Nina, and Leonardo Elias. Financing Private Credit. Federal Reserve Bank of New York, 2024. http://dx.doi.org/10.59576/sr.1111.

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Using data on balance sheets of both financial and nonfinancial sectors of the economy, we use a “demand system” approach to study how lender composition and willingness to provide credit affect the relationship between credit expansions and real activity. A key advantage of jointly modeling the demand for and supply of credit is the ability to evaluate equilibrium elasticities of credit quantities with respect to variables of interest. We document that the sectoral composition of lenders financing a credit expansion is a key determinant for subsequent real activity and crisis probability. We
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Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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Spiers, Donald, Arieh Gertler, Harold Johnson, and James Spain. An In Vitro and In Vivo Investigation of the Diverse Biological Activities of Bovine Placental Lactogen. United States Department of Agriculture, 1993. http://dx.doi.org/10.32747/1993.7568087.bard.

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In order to understand the structure-function relationship of bovine placental lactogen (bPL) and initiate production of material for in vivo testing, 28 different bPL analogues were prepared by either truncation or site-directed mutagenesis. The effect of these mutations was determined by measuring binding capacity, ability to homodimerize extracellular domains (ECDs) of several lactogenic and somatogenic receptors, and by in vitro bioassays. Two analogues were prepared in large amounts for in vivo studies. These studies (a) identified the residues responsible for the somatogenic activity of
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BARKHATOV, NIKOLAY, and SERGEY REVUNOV. A software-computational neural network tool for predicting the electromagnetic state of the polar magnetosphere, taking into account the process that simulates its slow loading by the kinetic energy of the solar wind. SIB-Expertise, 2021. http://dx.doi.org/10.12731/er0519.07122021.

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The auroral activity indices AU, AL, AE, introduced into geophysics at the beginning of the space era, although they have certain drawbacks, are still widely used to monitor geomagnetic activity at high latitudes. The AU index reflects the intensity of the eastern electric jet, while the AL index is determined by the intensity of the western electric jet. There are many regression relationships linking the indices of magnetic activity with a wide range of phenomena observed in the Earth's magnetosphere and atmosphere. These relationships determine the importance of monitoring and predicting ge
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Dashtey, Ahmed, Patrick Mormile, Sandra Pedre, Stephany Valdaliso, and Walter Tang. Prediction of PFOA and PFOS Toxicity through Log P and Number of Carbon with CompTox and Machine Learning Tools. Florida International University, 2024. http://dx.doi.org/10.25148/ceefac.2024.00202400.

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Perfluorooctanoic acid (PFOA) and perfluorooctane sulfonic acid (PFOS) are two major groups of PFAS will be subjected to the Maximal Contamination Concentration (MCL) of 4 ng/l in drinking water to be implemented by the U.S. EPA by 2025. How to accurately predict toxicity of PFAS with varied carbon chain length is important for treatment and sequential removal from drinking water. This study presents Quantitative Structure and Activity Relationship (QSAR) models developed through both linear regression and two order regression. Log P is compiled from reference and carbon content is counted as
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Mevarech, Moshe, Jeremy Bruenn, and Yigal Koltin. Virus Encoded Toxin of the Corn Smut Ustilago Maydis - Isolation of Receptors and Mapping Functional Domains. United States Department of Agriculture, 1995. http://dx.doi.org/10.32747/1995.7613022.bard.

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Ustilago maydis is a fungal pathogen of maize. Some strains of U. maydis encode secreted polypeptide toxins capable of killing other susceptible strains of U. maydis. Resistance to the toxins is conferred by recessive nuclear genes. The toxins are encoded by genomic segments of resident double-strande RNA viruses. The best characterized toxin, KP6, is composed of two polypeptides, a and b, which are not covalently linked. It is encoded by P6M2 dsRNA, which has been cloned, sequenced and expressed in a variety of systems. In this study we have shown that the toxin acts on the membranes of sensi
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