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1,360 results

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Page 1
3D-QSAR in drug design--a review.
Verma J, Khedkar VM, Coutinho EC. Verma J, et al. Curr Top Med Chem. 2010;10(1):95-115. doi: 10.2174/156802610790232260. Curr Top Med Chem. 2010. PMID: 19929826 Review.
In the classical QSAR studies, affinities of ligands to their binding sites, inhibition constants, rate constants, and other biological end points, with atomic, group or molecular properties such as lipophilicity, polarizability, electronic and steric properties (Hansch an …
In the classical QSAR studies, affinities of ligands to their binding sites, inhibition constants, rate constants, and other biological end …
Multi-Target Mining of Alzheimer Disease Proteome with Hansch's QSBR-Perturbation Theory and Experimental-Theoretic Study of New Thiophene Isosters of Rasagiline.
Abeijon P, Garcia-Mera X, Caamano O, Yanez M, Lopez-Castro E, Romero-Duran FJ, Gonzalez-Diaz H. Abeijon P, et al. Curr Drug Targets. 2017;18(5):511-521. doi: 10.2174/1389450116666151102095243. Curr Drug Targets. 2017. PMID: 26521774 Review.
Hansch's model is a classic approach to Quantitative Structure-Binding Relationships (QSBR) problems in Pharmacology and Medicinal Chemistry. ...In this work, we perform a review on Hansch's analysis. We also developed a new type of PT-QSBR Hansch …
Hansch's model is a classic approach to Quantitative Structure-Binding Relationships (QSBR) problems in Pharmacology and Medic …
Hansch-Type QSAR Models for the Rational Design of MAO Inhibitors: Basic Principles and Methodology.
Pisani L, de Candia M, Rullo M, Altomare CD. Pisani L, et al. Methods Mol Biol. 2023;2558:207-220. doi: 10.1007/978-1-0716-2643-6_16. Methods Mol Biol. 2023. PMID: 36169866
Hansch-type regression analysis enables the derivation of quantitative structure-activity relationship (QSAR) equations correlating bioactivity data with physicochemical parameters accounting for hydrophobicity, electronic properties, and steric effects of molecules or fun …
Hansch-type regression analysis enables the derivation of quantitative structure-activity relationship (QSAR) equations correlating b …
How medicinal chemists learned about log P.
Martin YC. Martin YC. J Comput Aided Mol Des. 2018 Aug;32(8):809-819. doi: 10.1007/s10822-018-0127-9. Epub 2018 Jul 17. J Comput Aided Mol Des. 2018. PMID: 30019206 Review.
QSAR allows one to explore the quantitative relationship between log P and biological activity even when other factors also influence potency. In particular, Hansch's publications of thousands of QSAR equations demonstrate that a relationship of biological activity …
QSAR allows one to explore the quantitative relationship between log P and biological activity even when other factors also influence potenc …
Ligands of neuronal nicotinic acetylcholine receptor (nAChR): inferences from the Hansch and 3-D quantitative structure-activity relationship (QSAR) Models.
Nicolotti O, Pellegrini-Calace M, Altomar C, Carotti A, Carrieri A, Sanz F. Nicolotti O, et al. Curr Med Chem. 2002 Jan;9(1):1-29. doi: 10.2174/0929867023371463. Curr Med Chem. 2002. PMID: 11864064 Review.
The QSAR study was carried out by using either a classical Hansch approach or a Comparative Molecular Field Analysis (CoMFA). Within each congeneric series, Hansch-type equations revealed detrimental steric effects as the factors mainly modulating the receptor affin …
The QSAR study was carried out by using either a classical Hansch approach or a Comparative Molecular Field Analysis (CoMFA). Within …
Quantitative structure-activity relationship (QSAR) paradigm--Hansch era to new millennium.
Debnath AK. Debnath AK. Mini Rev Med Chem. 2001 Jul;1(2):187-95. doi: 10.2174/1389557013407061. Mini Rev Med Chem. 2001. PMID: 12369983 Review.
The analysis of structure-activity relationships started probably more than hundred years ago but the concept of quantitatively correlating physicochemical properties of molecules with their biological activities, termed as quantitative structure-activity relationship (QSAR), was …
The analysis of structure-activity relationships started probably more than hundred years ago but the concept of quantitatively correlating …
Optical frequency metrology.
Udem T, Holzwarth R, Hänsch TW. Udem T, et al. Nature. 2002 Mar 14;416(6877):233-7. doi: 10.1038/416233a. Nature. 2002. PMID: 11894107
QSAR: then and now.
Selassie CD, Mekapati SB, Verma RP. Selassie CD, et al. Curr Top Med Chem. 2002 Dec;2(12):1357-79. doi: 10.2174/1568026023392823. Curr Top Med Chem. 2002. PMID: 12470285 Review.
In this review, the evolution of QSAR is traced from the insightful observations of Crum-Brown and Frazier to Hammett's critical equations and finally Hansch's seminal contributions on hydrophobicity and modelling of biological activity based on extrathermodynamic p …
In this review, the evolution of QSAR is traced from the insightful observations of Crum-Brown and Frazier to Hammett's critical equations a …
Application of Hansch's model to guaianolide ester derivatives: a quantitative structure-activity relationship study.
Macías FA, Velasco RF, Castellano D, Galindo JC. Macías FA, et al. J Agric Food Chem. 2005 May 4;53(9):3530-9. doi: 10.1021/jf048703d. J Agric Food Chem. 2005. PMID: 15853398
Specially, data from alkylic side chain ester derivatives adjust to the mathematical model based on Hansch's transport theory; hence, a quantitative structure-activity relationships (QSAR) correlation with a high degree of reliance is provided. ...
Specially, data from alkylic side chain ester derivatives adjust to the mathematical model based on Hansch's transport theory; …
1,360 results