Some examples are quantitative structure-reactivity relationships (QSRRs), quantitative structure-chromatography relationships ... QSCRs) and, quantitative structure-toxicity relationships (QSTRs), quantitative structure-electrochemistry relationships (QSERs ... one can find a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical ... While many quantitative structure activity relationship analyses involve the interactions of a family of molecules with an ...
Quantitative Structure-Activity Relationships. 18 (6): 548-560. CiteSeerX 10.1.1.669.1877. doi:10.1002/(SICI)1521-3838(199912) ... Gessner PK, Godse DD, Krull AH, McMullan JM (March 1968). "Structure-activity relationships among 5-methoxy-n:n- ...
"Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. ... Scherrer RA, Howard SM (January 1977). "Use of distribution coefficients in quantitative structure-activity relationships". ... Quantitative Structure-Activity Relationships. 7 (3): 133-144. doi:10.1002/qsar.19880070304. Andrés A, Rosés M, Ràfols C, Bosch ... Kow, being a type of partition coefficient, serves as a measure of the relationship between lipophilicity (fat solubility) and ...
Part 1. QSAR analysis using molecular connectivity". Quantitative Structure-Activity Relationships. 17 (4): 327-337. doi: ... October 2021). "Design, Hemiysnthesis, crystal structure and anticancer activity of 1, 2, 3-triazoles derivatives of totarol" ( ... Totarol's anti-cancer activity is hypothesized to be due to the natural product's ability to form an o-quinone methide in vivo ... Lee MK, Yang H, Yoon JS, Jeong EJ, Kim DY, Ha NR, Sung SH, Kim YC (July 2008). "Antifibrotic activity of diterpenes from Biota ...
3.0.CO;2-U. So SS, Karplus M (December 1996). "Genetic neural networks for quantitative structure-activity relationships: ... Quantitative Structure-Activity Relationships. 17 (1): 14-19. doi:10.1002/(SICI)1521-3838(199801)17:01. ...
Hadjipavlou-Litina D, Hansch C (1994). "Quantitative structure-activity relationships of the benzodiazepines. a review and ... So SS, Karplus M (December 1996). "Genetic neural networks for quantitative structure-activity relationships: improvements and ... Quantitative Structure-Activity Relationships. 17 (1): 14-19. doi:10.1002/(SICI)1521-3838(199801)17:01. 3.0.CO;2-U. Thakur A, ... 3D quantitative structure activity relationship prediction of classified and de novo designer benzodiazepines. Chem Biol Drug ...
Bohl M, Simon Z, Vlad A, Kaufmann G, Ponsold K (1987). "MTD calculations on quantitative structure-activity relationships of ... The Case of Hard Molecules and Soft Receptors". Quantitative Structure-Activity Relationships. 11 (1): 23-28. doi:10.1002/qsar. ... Simon Z, Bohl M (1992). "Structure-activity Relations in Gestagenic Steroids by the MTD Method. ... It is about twice as potent as progesterone in terms of progestogenic activity in animal bioassays. 17α-BP is a parent compound ...
Quantitative Structure Activity Relationships (QSAR). Fragment based regression analysis for quantitative structure-activity ... Hansch may be best known as the father of the concept of quantitative structure-activity relationship (QSAR), the quantitative ... The Pioneer of QSAR". Quantitative Structure-Activity Relationships. 7 (3): 119-120. doi:10.1002/qsar.19880070302. Maugh, ... Hansch, Corwin (1993-04-01). "Quantitative structure-activity relationships and the unnamed science". Accounts of Chemical ...
Coburn RA, Solo AJ (June 1976). "Quantitative structure-activity relationships among steroids. Investigations of the use of ... Wolff ME (August 1974). "A quantitative reexamination of structure-activity relationships in the delta6-6-substituted ... Topliss JG, Shapiro EL (June 1975). "Quantitative structure-activity relationships in the delta6-6-substituted progesterone ... Shapiro EL, Weber L, Harris H, Miskowicz C, Neri R, Herzog HL (July 1972). "Synthesis and biological activity of 17-esters of 6 ...
Topliss, John (2012-12-02). Quantitative Structure-Activity Relationships of Drugs. Elsevier. p. 427. ISBN 9780323146876. Meyer ... 2-(1-methylpropyl)phenol takes up the nitronium ion to form the arenium ion, which has three resonance structures. Water can ... This compound had a superior contact and stomach activity on insects and mites. Dinoseb became commercially available in 1945 ... Saitoh, I., Miyoshi, H., Shimizu, R., and Iwamura, H. (1992). "Comparison of structure of quinone redox site in the ...
Analysis by quantitative structure-activity relationships. pp. 264-280. doi:10.1021/bk-1989-0413.ch018. ISBN 978-0-8412-1702-7 ... October 1974). "Structure-activity relationships in psychotomimetic phenylalkylamines". Journal of Medicinal Chemistry. 17 (10 ... "A structure-affinity study of the binding of 4-substituted analogues of 1-(2,5-dimethoxyphenyl)-2-aminopropane at 5-HT2 ...
Liu Q, Hirono S, Moriguchi I (Aug 1990). "Quantitative structure-activity relationships for calmodulin inhibitors". Chemical & ... However, a recent effort to resolve the structure of human APRTase was unable to locate a single site for Mg2+, but did find ... Type I deficiency results in a complete loss of APRTase activity and can occur in patients that are homozygous or compound ... It is treatable with regular doses of allopurinol or febuxostat, which inhibit xanthine dehydrogenase activity to prevent the ...
... s found extensive application in quantitative structure-activity relationship (QSAR) studies for drug ... "Steric effects in quantitative structure-activity relationships". Pure and Applied Chemistry. 50 (9-10): 987-994. doi:10.1351/ ... Modeling Structure-Stereoselectivity Relationships with Steric and Electronic Parameters". Angewandte Chemie International ... These relationships describe the effects that ligand substituents have on reaction outcomes, namely enantioselectivity, and can ...
Quantitative structure-activity relationships (QSAR) or linear free energy relationships (LFER) such as the Hammett equation. A ... "Partitioning and lipophilicity in quantitative structure-activity relationships". Environmental Health Perspectives. 61: 203-28 ... Kow serves as a measure of the relationship between lipophilicity (fat solubility) and hydrophilicity (water solubility) of a ...
Quantitative structure activity relationship models (QSAR) for compounds; ■ Clinical trial drugs and their targets; ■ ... Structure-based activity landscape and drug-like property profile of targets; ■ Prodrugs together with their parent drug and ... structures and experimental activity values if available); ■ Differential expression profiles and downloadable data of targets ... Detailed knowledge about target function, sequence, 3D structure, ligand binding properties, enzyme nomenclature and drug ...
October 2010). "Quantitative structure-activity relationship studies of threo-methylphenidate analogs". Bioorganic & Medicinal ... 2. Structure-activity relationship studies of aromatic ring-substituted methylphenidate analogs". Journal of Medicinal ... Singh S (March 2000). "Chemistry, design, and structure-activity relationship of cocaine antagonists". Chemical Reviews. 100 (3 ... its activity as a dopamine reuptake inhibitor. In theory, this would block some of the effects of cocaine, without being as ...
October 2010). "Quantitative structure-activity relationship studies of threo-methylphenidate analogs". Bioorganic & Medicinal ... 2. Structure-activity relationship studies of aromatic ring-substituted methylphenidate analogs". Journal of Medicinal ...
Dixit N, Patel C, Bhavsar M, Patel S, Rawal R, Solanki H (2022-05-02). "Quantitative Structure-activity Relationship (QSAR) ...
In toxicology, the quantitative structure-activity relationship (QSAR) approach is a method for predicting toxicity based on ... For instance, FATS data is used to develop quantitative structure-activity relationship (QSAR) models. QSAR models developed ... Netzeva TI, Pavan M, Worth AP (January 2008). "Review of (Quantitative) Structure-Activity Relationships for Acute Aquatic ... Based on the QSAR approach, differences in the chemical structure can be used to predict the activity of toxicants. The ...
Nandihalli, Ujjana B.; Duke, Mary V.; Duke, Stephen O. (1992). "Quantitative structure-activity relationships of ... "Structure-Activity Relationships of Diphenyl Ethers and Other Oxygen-Bridged Protoporphyrinogen Oxidase Inhibitors". ...
Free-energy relationship Hammett equation Quantitative structure-activity relationship Eric Anslyn, E.; Dougherty, D. A. Modern ... This relationship can be visualized through a Hammett plot. However, if the solvent of the reaction is changed, but not the ... For many reactions and nucleophilic solvent systems, the relationships are not fully linear. This derives from the growing SN2 ... The Hammett equation (Equation 1) provides the relationship between the substituent on the benzene ring and the ionizing rate ...
... quantitative structure-activity relationships, and combinatorial chemistry. It was established in 1981 as Quantitative ... Structure-Activity Relationships and renamed to QSAR & Combinatorial Science in 2003, before obtaining its present name in 2010 ...
In the absence of such rate constants, quantitative structure-activity relationships(QSARs) may allow their estimation for a ... Canonica, S; Tratnyek, P. G. (2003). "Quantitative structure-activity relationships for oxidation reactions of organic ... Thus, although molecular structure generally predicts intrinsic reactivity, quantitative predictions are limited. ... A complimentary, potentially more quantitative technique is to directly enumerate the biodegradative gene(s) via quantitative ...
Free-energy relationship Hammett equation Quantitative structure-activity relationship Eric Anslyn, E.; Dougherty, D. A. Modern ... organic chemistry in the study of reaction mechanisms and in the development of quantitative structure-activity relationships ... employed in biological chemistry and medicinal chemistry for the development of quantitative structure-activity relationships ( ... 1988-08-01). "Radiation chemical production, lifetimes, and structure-activity relations for .alpha.-dialkoxyalkyl carbocations ...
2002). "Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and ... 1999). "Three dimensional-quantitative structure activity relationship analyses of substrates for CYP2B6". Pharm Exp Ther. 288 ... 2002). "Three dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein". Mol Pharmacol. 61 (5 ... Ekins, G. Wikel J.H.; Bravi, S.; Wrighton, SA (1999). "Three dimensional quantitative structure activity relationship (3D-QSAR ...
Gabriel, J. L.; Miller, T. F.; Wolfson, M. R. Jr; Shaffer, T. H. (1996). "Quantitative structure-activity relationships of ... PFC concentrations were generally higher in areas with more human population or industrial activity, and areas with more PFOS ... ISBN 978-0-13-033451-0. Danielson, Mark A.; Falke, Joseph J. (1996). "Use of 19F NMR to probe protein structure and ... Fluorine-19 is commonly used in NMR study of metabolism, protein structures and conformational changes. In addition, inert ...
"Quantitative Structure-Activity Relationships of Perfluorinated Hetero-Hydrocarbons as Potential Respiratory Media". ASAIO ... For further detail on α-fluorine, see the 1970 structure by Pauling. For further detail on the concept of disorder in crystals ... The latter crystallizes at −220 °C (−364 °F) and is transparent and soft, with the same disordered cubic structure of freshly ... ISBN 978-0-306-44610-8. Einstein, F. W. B.; Rao, P. R.; Trotter, J.; Bartlett, N. (1967). "The Crystal Structure of Gold ...
Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity". ...
Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity". ... January 2023). "In silico studies on recreational drugs: 3D quantitative structure activity relationship prediction of ...
Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity". ...