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, reveals the descriptive power of the E-State paradigm. With a database, organized on the basis of structural relationships as described here, it is possible to search for similar molecular structures with potential for comparable activity. The searches using the atom-type E-State indices are demonstrated with several examples.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Kier LB,Hall LHdoi
10.1080/10629360108035371keywords:
subject
Has Abstractpub_date
2001-01-01 00:00:00pages
55-74issue
1-2eissn
1062-936Xissn
1029-046Xjournal_volume
12pub_type
杂志文章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::QSARs based on molecular polarizability (alpha) and H-bond acceptor factors (sigma Ca) as independent variables provided good predictability of octanol/water partition coefficients (P) for chemicals and drugs. However, for some molecules containing few functional groups, the calculated values deviated significantly fr...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360108033245
更新日期:2001-01-01 00:00:00
abstract::Human African trypanosomiasis (HAT) is prevalent in African countries, covering 37 countries, mostly sub-Saharan. A limited number of drugs are available to cure this neglected disease. In the present work, quantitative structure-activity (toxicity) relationships (QSA(T)R) analysis has been performed for a dataset of ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1292407
更新日期:2017-02-01 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
pub_type: 杂志文章
doi:10.1080/10629360108035359
更新日期:2001-02-01 00:00:00
abstract::Perfluorinated chemicals (PFCs) form a special category of organofluorine compounds with particularly useful and unique properties. Their large use over the past decades increased the interest in the study of their environmental fate. Fluorocarbons may have direct or indirect environmental impact through the products ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936032000169688
更新日期:2004-02-01 00:00:00
abstract::The aim of this study was to determine the degradability of 26 Alkylphenols (APs) by Chemical Oxygen Demand (COD) and/or 5-day Biochemical Oxygen Demand (BOD(5)), and to describe these data from Quantitative Structure-activity Relationships (QSARs). Statistical analysis techniques, such as Multiple Linear Regression (...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360701698761
更新日期:2007-10-01 00:00:00
abstract::With the current concern of limiting experimental assays, increased interest now focuses on in silico models able to predict toxicity of chemicals. Endocrine disruptors cover a large number of environmental and industrial chemicals which may affect the functions of natural hormones in humans and wildlife. Structure-ac...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360701843441
更新日期:2008-01-01 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::Biofouling in the marine environment is a major problem. In this study, three marine organisms, namely Bacillus flexus (LD1), Pseudomonas fluorescens (MD3) and Vibrio natriegens (MD6), were isolated from biofilms formed on polymer and metal surfaces immersed in ocean water. Phylogenetic analysis of these three organis...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629361003771009
更新日期:2010-04-01 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
abstract::Genotoxicity is a key toxicity endpoint for current regulatory requirements regarding new and existing chemicals. However, genotoxicity testing is time-consuming and costly, and involves the use of laboratory animals. This has motivated the development of computational approaches, designed to predict genotoxicity with...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2013.820791
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::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
pub_type: 杂志文章
doi:10.1080/1062936X.2010.501816
更新日期:2010-07-01 00:00:00
abstract::The relative toxicity (log IGC50(-1)) of 49 selected aliphatic amines and aminoalkanols was evaluated in the static Tetrahymena pyriformis population growth impairment assay. Excess toxicity, indicated by potency greater than predicted for non-polar narcotic alkanols, was associated with both classes of test chemicals...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369808039157
更新日期:1998-01-01 00:00:00
abstract::Three modelling systems (MultiCase®, LeadScope® and MDL® QSAR) were used for construction of androgenic receptor antagonist models. There were 923-942 chemicals in the training sets. The models were cross-validated (leave-groups-out) with concordances of 77-81%, specificity of 78-91% and sensitivity of 51-76%. The spe...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2010.528981
更新日期:2011-03-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2014.919959
更新日期:2014-01-01 00:00:00
abstract::The ability to estimate aquatic toxicity is a critical need for ecological risk assessment and chemical regulation. The consensus in the literature is that mode of action (MOA) based toxicity models yield the most toxicologically meaningful and, theoretically, the most accurate results. In this study, a two-step predi...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2015.1018939
更新日期:2015-01-01 00:00:00
abstract::γ-tubulin plays crucial role in the nucleation and organization of microtubules during cell division. Recent studies have also indicated its role in the regulation of microtubule dynamics at the plus end of the microtubules. Moreover, γ-tubulin has been found to be over-expressed in many cancer types, such as carcinom...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2015.1070200
更新日期:2015-06-01 00:00:00
abstract::Traditional knowledge guides the use of plants for restricted therapeutic indications, but their pharmacological actions may be found beyond their ethnic therapeutic indications employing emerging computational tools. In this context, the present study was envisaged to explore the novel pharmacological effect of Achyr...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1408683
更新日期:2018-01-01 00:00:00
abstract::Semiempirical quantum calculations were performed on a series of organophosphorus fluoridates to determine the relative reactivity for hydrolysis. This value was determined by subtracting the energy of the metastable intermediate from the energy of the stable molecule. Plotting this relative reactivity for each compou...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369908039176
更新日期:1999-01-01 00:00:00
abstract::Over half of known industrial pollutants have minimal toxic effect, in line with the concept of "baseline toxicity"; such toxicity usually correlates well with lipophilicity. The remainder require additional descriptors in order to model their toxicity by the QSAR approach. Hence, it has not been possible, to date, to...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360412331297498
更新日期:2004-10-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2013.792873
更新日期:2013-08-01 00:00:00
abstract::In this work, the EC-GA method, a hybrid 4D-QSAR approach that combines the electron conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order to explain pharmacophore (Pha) and predict anti-HIV-1 activity by studying 115 compounds in the class of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylt...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2012.665082
更新日期:2012-07-01 00:00:00
abstract::To develop quantitative structure-activity relationships (QSAR) models capable of predicting adverse effects for large chemical inventories and diverse structures, an interactive approach is presented that includes testing of strategically selected chemicals to expand the scope of a preliminary model to cover a target...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360902723996
更新日期:2009-01-01 00:00:00
abstract::The base-line modeling concept presented in this work is based on the assumption of a maximum bioconcentration factor (BCF) with mitigating factors that reduce the BCF. The maximum bioconcentration potential was described by the multi-compartment partitioning model for passive diffusion. The significance of different ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10659360500474623
更新日期:2005-12-01 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::()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 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::The hydrogen bonding interaction between pyridine bases and water was theoretically studied by applying density functional theory computations at the B3LYP/631G(d,p) level. The theoretically determined binding energies for the complexation process correlate well with the experimental solvatochromic parameters beta for...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360410001724914
更新日期:2004-08-01 00:00:00
abstract::Retrometabolic drug design approaches incorporate metabolic and toxicological considerations into the drug design process and represent a novel, systematic methodology for the design of safe compounds. Two major design concepts aimed to increase the therapeutic index (the activity/toxicity ratio) of drugs were develop...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
doi:10.1080/10629369808033261
更新日期:1998-01-01 00:00:00