Trends in structure-odor relationships.

abstract：:The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveal...

journal_title：SAR and QSAR in environmental research

authors： Kier LB,Hall LH

更新日期：2001-01-01 00:00:00

abstract：:Aedes aegypti is the primary vector of several infectious viruses that cause yellow, dengue, chikungunya, and Zika fevers. Recently, plant-derived products have been tested as safe and eco-friendly larvicides against Ae. aegypti. The present study aimed to improve QSAR models for 62 larvicidal phytocompounds against A...

journal_title：SAR and QSAR in environmental research

authors： Javidfar M,Ahmadi S

更新日期：2020-10-01 00:00:00

abstract：:Juvenile hormone esterase (JHE) plays a key role in the development and metamorphosis of holometabolous insects. Its inhibitors could possibly be targeted for insect control. Conversely, JHE may also be involved in endocrine disruption by xenobiotics, resulting in detrimental effects in beneficial insects. There is th...

journal_title：SAR and QSAR in environmental research

authors： Doucet JP,Doucet-Panaye A

更新日期：2014-01-01 00:00:00

abstract：:Abstract On the basis of a set of 593 experimental octanol/water partition coefficients (log P) for pesticides, the simulation performances of two models using computable descriptors are compared. The back propagation neural network model designed from autocorrelation descriptors (SAR QSAR Environ. Res. (1997), 7, 1...

journal_title：SAR and QSAR in environmental research

authors： Devillers J

更新日期：1999-07-01 00:00:00

abstract：:Existing toxicological data may be used for a variety of purposes such as hazard and risk assessment or toxicity prediction. The potential use of such data is, in part, dependent upon their quality. Consideration of data quality is of key importance with respect to the application of chemicals legislation such as REAC...

journal_title：SAR and QSAR in environmental research

authors： Przybylak KR,Madden JC,Cronin MT,Hewitt M

更新日期：2012-07-01 00:00:00

abstract：:This article represents a minireview of work published so far in the 21st century in the in silico ADMET field of research related to investigations in the areas of solubility, hERG and cytochrome P450 3A4. Various approaches including 2D- and 3D-QSARs and pharmacophore modelling are discussed. The pros and cons of th...

journal_title：SAR and QSAR in environmental research

authors： Norinder U

更新日期：2005-02-01 00:00:00

abstract：:Modern industrialisation has led to the production of millions of toxic chemicals having hazardous effects on the ecosystem. It is impracticable to determine the toxic potential of a large number of chemicals in animal models, making the use of quantitative structure-toxicity relationship (QSTR) models an alternative ...

journal_title：SAR and QSAR in environmental research

authors： Roy K,Das RN

更新日期：2012-01-01 00:00:00

abstract：:Matrix metalloproteinase-2 (MMP-2) is a potential target in anticancer drug discovery due to its association with angiogenesis, metastasis and tumour progression. In this study, 67 glutamic acid derivatives, synthesized and evaluated as MMP-2 inhibitors, were taken into account for multi-QSAR modelling study (regressi...

journal_title：SAR and QSAR in environmental research

authors： Jha T,Adhikari N,Saha A,Amin SA

更新日期：2018-01-01 00:00:00

abstract：:Molecular similarity methods have emerged as powerful tools in analog selection, chemical classification based on toxic modes of action, and property estimation. The basic assumption of structure-activity relationships (SAR) is that similar structures usually have similar properties. Therefore, similarity methods can ...

journal_title：SAR and QSAR in environmental research

authors： Gute BD,Grunwald GD,Mills D,Basak SC

更新日期：2001-02-01 00:00:00

abstract：:Topological structure methods are used to model fish toxicity against three classes of organic chemicals. The models were obtained independent of 3D structure information. Further, no mechanism of partitioning was assumed, thus avoiding the problems associated with selection of partitioning system for computation of l...

journal_title：SAR and QSAR in environmental research

authors： Rose K,Hall LH

更新日期：2003-04-01 00:00:00

abstract：:Genome based technologies such as sequencing and gene expression profiling using microarrays are creating massive amounts of data. Results from these studies have provided unique insights into targets, biochemical pathways, and biological systems affected by drug or xenobiotic chemical treatments. Moreover, these geno...

journal_title：SAR and QSAR in environmental research

authors： Paananen J,Wong G

更新日期：2006-02-01 00:00:00

abstract：:Three-dimensional quantitative structure-activity relationship (3D-QSAR) modelling was conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA and CoMSIA methods. The data set, which consisted of 37 molecules, was divided into training and test subsets by using a hierarchical clustering m...

journal_title：SAR and QSAR in environmental research

authors： Pourbasheer E,Aalizadeh R

更新日期：2016-05-01 00:00:00

abstract：:Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) uses all available compounds for both purposes, so that the full body of availa...

journal_title：SAR and QSAR in environmental research

authors： Hawkins DM,Kraker JJ,Basak SC,Mills D

更新日期：2008-01-01 00:00:00

abstract：:The Ames Salmonella typhimurium mutagenicity assay is a short-term bacterial reverse mutation test that was designed to detect mutagens. For several decades, it has been used in research laboratories and by regulatory agencies throughout the world for the detection and characterization of potential mutagens among natu...

journal_title：SAR and QSAR in environmental research

authors： Devillers J,Mombelli E

更新日期：2010-10-01 00:00:00

abstract：:Chagas disease is endemic to 21 Latin American countries and is a great public health problem in that region. Current chemotherapy remains unsatisfactory; consequently the need to search for new drugs persists. Here we present a new approach to identify novel compounds with potential anti-chagasic action. A large data...

journal_title：SAR and QSAR in environmental research

authors： Castillo-Garit JA,Barigye SJ,Pham-The H,Pérez-Doñate V,Torrens F,Pérez-Giménez F

更新日期：2021-01-01 00:00:00

abstract：:This paper presents the application of the MTD (minimal steric difference) analysis and CoMFA (comparative molecular field analysis) to series of anthraquinone vat, mono and disazo and disperses dyes with known affinities for cellulose fiber. A comparison of the results demonstrates that these methods usually agree wi...

journal_title：SAR and QSAR in environmental research

authors： Timofeir S,Kurunczi L,Schmidt W,Simon Z

更新日期：2002-03-01 00:00:00

abstract：:Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 activ...

journal_title：SAR and QSAR in environmental research

authors： Sridhar J,Foroozesh M,Stevens CL

更新日期：2011-10-01 00:00:00

abstract：:A series of our SAR and QSAR studies of synthetic moulting hormone agonists, dibenzoylhydrazines (DBH), exhibiting insecticidal/larvicidal activity are reviewed in this article. We prepared a number of analogues where various substituents are introduced into the two benzene rings of DBH and measured their biological a...

journal_title：SAR and QSAR in environmental research

authors： Fujita T,Nakagawa Y

更新日期：2007-01-01 00:00:00

abstract：:Aldehydes are toxic environmental contaminants which cause severe health hazards. There is a growing need by industries and regulatory agencies for the development of tools able to assess the potential hazardous effects of chemicals on living organisms. In this background, multivariate image analysis combined with qua...

journal_title：SAR and QSAR in environmental research

authors： Asadollahi-Baboli M

更新日期：2013-01-01 00:00:00

abstract：:The charged partial surface area, or CPSA descriptors were originally designed for use in structure-physical relationship studies to capture information about the features of molecules responsible for polar intermolecular interactions. Since their development, they have found applications in a broad variety of both st...

journal_title：SAR and QSAR in environmental research

authors： Stanton DT,Dimitrov S,Grancharov V,Mekenyan OG

更新日期：2002-03-01 00:00:00

abstract：:Molecular modelling studies were performed to identify the essential structural requirements of quinoline-based derivatives for improving their antimalarial activity. The developed CoMFA, CoMSIA and HQSAR models for a training set comprising 37 derivatives showed good statistical significance in terms of internal cros...

journal_title：SAR and QSAR in environmental research

authors： Sharma R,Patil S,Maurya P

更新日期：2014-01-01 00:00:00

abstract：:A quantitative structure-activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these amides and their repellency against Aedes aegypti. Sketches and optimizations of molecular structures were achieved by the...

journal_title：SAR and QSAR in environmental research

authors： Wang P,Xu X,Liao S,Song J,Fan G,Chen S,Wang Z

更新日期：2017-04-01 00:00:00

abstract：:Neurotoxicities of a series of solvents in rats and mice have been modeled by means of the TOPS-MODE approach. Two quantitative structure-toxicity relationship (QSTR) models were obtained explaining more than 80% of the variance in the experimental values of neurotoxicity of 45 solvents. Only one compound was detected...

journal_title：SAR and QSAR in environmental research

authors： Estrada E,Molina E,Uriarte E

更新日期：2001-01-01 00:00:00

abstract：:Gas phase acidity and basicity estimation models have been developed for acidic and basic functional groups of amino acid side-chains and also for a number of small organic molecules. The acidic functional groups include aliphatic and aromatic alcohol, and aliphatic and aromatic carboxylic acid, and the basic function...

journal_title：SAR and QSAR in environmental research

authors： You H,Kim GE,Na CH,Lee S,Lee CJ,Cho KH,Akiyama Y,Ishida T,No KT

更新日期：2014-01-01 00:00:00

abstract：:Calculated energies of lowest unoccupied molecular orbitals (LUMOs) are frequently employed as descriptors in studies of quantitative structure-activity relationships and linear free energy relationships involving electron transfer. However, the quantum chemical programs with which these are carried out, whether Hartr...

journal_title：SAR and QSAR in environmental research

authors： Burrow PD,Modelli A

更新日期：2013-08-01 00:00:00

abstract：:The aryl hydrocarbon receptor is a ligand-activated transcription factor responsive to both natural and synthetic environmental compounds, with the most potent agonist being 2,3,7,8-tetrachlotrodibenzo-p-dioxin. The aim of this work was to develop a categorical COmmon REactivity PAttern (COREPA)-based structure-activi...

journal_title：SAR and QSAR in environmental research

authors： Petkov PI,Rowlands JC,Budinsky R,Zhao B,Denison MS,Mekenyan O

更新日期：2010-01-01 00:00:00

abstract：:Knowledge of the interpolative region or applicability domain (AD) of structure-activity relationships is believed to improve predictive accuracy. The present work was undertaken to characterize the AD of EPI Suite biotransformation models and evaluate the performance of selected AD assessment methods. AD methods were...

journal_title：SAR and QSAR in environmental research

authors： Boethling RS,Costanza J

更新日期：2010-07-01 00:00:00

abstract：:Drug repurposing provides a non-laborious and less expensive way for finding new human medicines. Computational assessment of bioactivity profiles shed light on the hidden pharmacological potential of the launched drugs. Currently, several freely available computational tools are available via the Internet, which pred...

journal_title：SAR and QSAR in environmental research

authors： Murtazalieva KA,Druzhilovskiy DS,Goel RK,Sastry GN,Poroikov VV

更新日期：2017-10-01 00:00:00

abstract：:It is well known that bromodomain-containing protein 4 (BRD4) has been thought as a promising target utilized for treating various human diseases, such as inflammatory disorders, malignant tumours, acute myelogenous leukaemia (AML), bone diseases, etc. For this study, molecular dynamics (MD) simulations, binding free ...

journal_title：SAR and QSAR in environmental research

authors： Wu SL,Wang LF,Sun HB,Wang W,Yu YX

更新日期：2020-07-01 00:00:00

abstract：:Quantitative structure-activity relationship (QSAR) studies are useful computational tools often used in drug discovery research and in many scientific disciplines. In this study, a robust fragment-similarity-based QSAR (FS-QSAR) algorithm was developed to correlate structures with biological activities by integrating...

journal_title：SAR and QSAR in environmental research

authors： Myint KZ,Ma C,Wang L,Xie XQ

更新日期：2011-06-01 00:00:00