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, 151-172) compares favorably with the AFC model (J. Pharm. Sci. (1995), 84, 83-92) using atom/fragment contributions and correction factors.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Devillers Jdoi
10.1080/10629369908039179subject
Has Abstractpub_date
1999-07-01 00:00:00pages
249-62issue
2-3eissn
1062-936Xissn
1029-046Xjournal_volume
10pub_type
杂志文章abstract::The relative toxicity (log IGC-1(50)) of 54 selected alkanones, both aliphatic and aromatic, as well as, alkenones and alkynones was evaluated in the static Tetrahymena pyriformis population growth assay. Excess toxicity, an indicator of bioreactivity, was associated only with the alpha-beta unsaturated alkenones and ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369508233991
更新日期:1995-01-01 00:00:00
abstract::CORAL software has been used to build quantitative structure-activity relationships (QSARs) for the prediction of binding affinities (pEC50, i.e., minus decimal logarithm of the 50% effective concentration) of 35 potent inhibitors towards the voltage-gated potassium channel subunit Kv7.2. The pEC50 has been modelled u...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2013.842930
更新日期:2014-01-01 00:00:00
abstract::The aim of this study was to evaluate a multivariate statistical model, utilising Partial Least Squares (PLS) analysis, for the prediction of the acute toxicity of aliphatic chemicals to the ciliate Tetrahymena pyriformis. A model was developed that was capable of making a prediction regardless the mechanism of toxic ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936032000101501
更新日期:2003-08-01 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
pub_type: 杂志文章
doi:10.1080/10629360903570933
更新日期:2010-01-01 00:00:00
abstract::Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness of a given molecule...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1402819
更新日期:2017-11-01 00:00:00
abstract::Quantitative structure-property relationship modelling can be a valuable alternative method to replace or reduce experimental testing. In particular, some endpoints such as octanol-water (KOW) and organic carbon-water (KOC) partition coefficients of polychlorinated biphenyls (PCBs) are easier to predict and various mo...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2016.1158734
更新日期:2016-04-01 00:00:00
abstract::The Quantitative Ion Character-Activity Relationship (QICAR) method was used for correlating metal ionic characteristics with the maximum adsorption capacity (qmax) of multi-walled carbon for heavy metals. The experimental values of qmax for 25 heavy metal ions, estimated by the Langmuir isotherm model, were used to c...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2018.1538059
更新日期:2018-12-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2011.569943
更新日期:2011-06-01 00:00:00
abstract::The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure-property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has bee...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2019.1615547
更新日期:2019-06-01 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
pub_type: 杂志文章
doi:10.1080/10629360802349058
更新日期:2008-01-01 00:00:00
abstract::The human breast cancer resistance protein (BCRP), one of the members of the large ATP binding cassette (ABC) transporter superfamily, is crucial for resistance against chemotherapeutic agents. Currently, it has been emerged as one of the best biological targets for the designing of small molecule drugs capable of eli...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2020.1771769
更新日期:2020-06-01 00:00:00
abstract::()New data, tools and services recently made available on the web server (http://cactus.nci.nih.gov) of the Computer-Aided Drug Design (CADD) Group, NCI, NIH, developed in the context of chemoinformatics and drug development work, are presented. These tools are designed for searching for structures in very large datab...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360701843540
更新日期:2008-01-01 00:00:00
abstract::A partial distance-weighted variable anti-connectivity topological index was introduced for modelling pK(a) values of 31 aliphatic carboxylic acids and haloalkyl-carboxylic acids. The partial distance-weighted variable anti-connectivity index showed superior modelling capabilities compared with the index calculated fr...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2012.751552
更新日期:2013-01-01 00:00:00
abstract::Over half of the failures in drug development are due to problems with the absorption, distribution, metabolism, excretion, and toxicity, or ADME/Tox properties of a candidate compound. The utilization of in silico tools to predict ADME/Tox and physicochemical properties holds great potential for reducing the attritio...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10659360600787551
更新日期:2006-06-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2011.645872
更新日期:2012-01-01 00:00:00
abstract::Artificial neural networks (ANN) can be used for the direct QSAR analysis of percent effect biological data, thus avoiding the bias introduced by arbitrarily chosen classes and the loss of information due to prior classification. For two data sets the ANN results are compared with those obtained by adaptive least squa...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369308028825
更新日期:1993-01-01 00:00:00
abstract::Drug discovery and development research is undergoing a paradigm shift from a linear and sequential nature of the various steps involved in the drug discovery process of the past to the more parallel approach of the present, due to a lack of sufficient correlation between activities estimated by in vitro and in vivo a...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360600884462
更新日期:2006-08-01 00:00:00
abstract::The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has put an increased pressure on getting pharmacokinetic and drug metabolism data as early as possible. Properties related to absorption, distribution, metabolism and excretion (ADME) can be estimated by a range o...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360290014269
更新日期:2002-05-01 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
pub_type: 杂志文章,评审
doi:10.1080/10659360600562053
更新日期:2006-02-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2013.840678
更新日期:2013-01-01 00:00:00
abstract::Quantitative structure-property relationship (QSPR) models were developed for predicting the pungency of a set of capsaicinoids. Multiple linear regression (MLR) coupled with topological substructural molecular descriptor (TOPS-MODE) approach was used. The best MLR model based on only five orthogonalized TOPS-MODE var...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2020.1777583
更新日期:2020-07-01 00:00:00
abstract::With the ever-growing number of xenobiotics that can potentially contaminate the environment, the determination of their mammalian toxicity is of prime importance. In this context, LD50 tests on rats and mice have been used for a long time to express the relative hazard associated with the acute toxicity of inorganic ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
doi:10.1080/10629360903278651
更新日期:2009-07-01 00:00:00
abstract::QSAR models have been under development for decades but acceptance and utilization of model results have been slow, in part, because there is no widely accepted metric for assessing their reliability. We reapply a method commonly used in quantitative epidemiology and medical decision-making for evaluating the results ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360290002280
更新日期:2002-03-01 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
pub_type: 杂志文章
doi:10.1080/10629360290002811
更新日期:2002-03-01 00:00:00
abstract::HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-transcribed viral DNA into the host genome, which is necessary for efficient viral replication. In this study, we have performed an in silico virtual screening for the identification of potential HIV-1 IN strand transfer (ST) inhibit...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2013.772919
更新日期:2013-01-01 00:00:00
abstract::A number of structure-odor relationships concerning odor intensity and odor quality are presented. The sets which were used, the statistical methods which were employed and the principal results of the studies are analyzed and discussed. An attempt was made to recognize principal trends in the field of structure-odor ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
doi:10.1080/10629369708033253
更新日期:1997-01-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1399448
更新日期:2017-10-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2013.875484
更新日期:2014-01-01 00:00:00
abstract::Influence of the molecular structure of macrocyclic pyridinophanes, their analogues and some other compounds on anticancer activity (Leukemia, central nervous system (CNS) cancer, prostate cancer, breast cancer, melanoma, non-small cell lung cancer, colon cancer, ovarian cancer, renal cancer) was investigated by means...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10659360500037206
更新日期:2005-06-01 00:00:00
abstract::COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targe...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2016.1273971
更新日期:2017-01-01 00:00:00