Straightforward MIA-QSTR evaluation of environmental toxicities of aromatic aldehydes to Tetrahymena pyriformis.

abstract：:The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...

journal_title：SAR and QSAR in environmental research

authors： Lunghini F,Marcou G,Azam P,Enrici MH,Van Miert E,Varnek A

更新日期：2020-07-01 00:00:00

abstract：:Combining our previous QSAR work with recent high-level quantum mechanical calculations, a plausible mechanism for the mutagenic activity of halogenated furanones (so called MX compounds) in Salmonella typhimurium TA100 tester strain is proposed. The mechanism involves one-electron reduction as a key step and it seems...

journal_title：SAR and QSAR in environmental research

authors： Tuppurainen K

更新日期：1997-01-01 00:00:00

abstract：:Major scientific hurdles in the acceptance of quantitative structure-activity relationships (QSAR) for regulatory purposes have been identified. First, when quantifying important features of chemical structure complexities of molecular structure have often been ignored. More mechanistic modelling of chemical structure...

journal_title：SAR and QSAR in environmental research

authors： Mekenyan O,Dimitrov S,Schmieder P,Veith G

更新日期：2003-10-01 00:00:00

abstract：:Strong sorption of hydrophobic organic contaminants to soot or black carbon (BC) is an important environmental process limiting the bioremediation potential of contaminated soils and sediments. Reliable methods to predict BC sorption coefficients for organic contaminants are therefore required. A computer simulation b...

journal_title：SAR and QSAR in environmental research

authors： Haftka JJ,Parsons JR,Govers HA

更新日期：2009-01-01 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：: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

authors： Yu S,Jia S,Wang D,Lv Z,Chen Y,Wang N,Yao W,Yuan J

更新日期：2020-07-01 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：: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

authors： Wiese M,Schaper KJ

更新日期：1993-01-01 00:00:00

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：: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

authors： Sivakumar PM,Prabhawathi V,Doble M

更新日期：2010-04-01 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

authors： Martin TM,Young DM,Lilavois CR,Barron MG

更新日期：2015-01-01 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

authors： Toropov AA,Toropova AP,Selvestrel G,Benfenati E

更新日期：2019-06-01 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

authors： Kuz'min VE,Artemenko AG,Lozytska RN,Fedtchouk AS,Lozitsky VP,Muratov EN,Mescheriakov AK

更新日期：2005-06-01 00:00:00

abstract：:For the first time, a set of 56 compounds representing structural derivatives of naturally occurring alpha-asarone as an antifeedants against stored product pests Sitophilus granarius L., Trogoderma granarium Ev., and Tribolium confusum Duv., were subjected to the 3D QSAR studies. Three-dimensional quantitative struct...

journal_title：SAR and QSAR in environmental research

authors： Łozowicka B,Kaczyński P,Magdziarz T,Dubis AT

更新日期：2014-01-01 00:00:00

abstract：:Recent advances in the knowledge of parasite biology have unveiled many new antimalarial targets for drug development. The glycogen synthase kinase-3 from Plasmodium falciparum (PfGSK-3) plays an active role in the completion of the asexual erythrocytic stage of P. falciparum life cycle. Due to the limited availabilit...

journal_title：SAR and QSAR in environmental research

authors： Balasaheb Aher R,Roy K

更新日期：2015-01-01 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

authors： Aladjov H,Todorov M,Schmieder P,Serafimova R,Mekenyan O,Veith G

更新日期：2009-01-01 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：:QSPR analyses of the solubility in water of 558 vapors, 786 liquids and 2045 solid organic neutral chemicals and drugs are presented. Simultaneous consideration of H-bond acceptor and donor factors leads to a good description of the solubility of vapors and liquids. A volume-related term was found to have an essential...

journal_title：SAR and QSAR in environmental research

authors： Raevsky O,Andreeva E,Raevskaja O,Skvortsov V,Schaper K

更新日期：2005-02-01 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

authors： Abshear T,Banik GM,D'Souza ML,Nedwed K,Peng C

更新日期：2006-06-01 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

authors： Netzeva TI,Schultz TW,Aptula AO,Cronin MT

更新日期：2003-08-01 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

authors： Panaye A,Doucet JP,Devillers J,Marchand-Geneste N,Porcher JM

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：:An improved binary differential search (improved BDS) algorithm is proposed for QSAR classification of diverse series of antimicrobial compounds against Candida albicans inhibitors. The transfer functions is the most important component of the BDS algorithm, and converts continuous values of the donor into discrete va...

journal_title：SAR and QSAR in environmental research

authors： Al-Fakih AM,Algamal ZY,Lee MH,Aziz M,Ali HTM

更新日期：2019-02-01 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

authors： Masand VH,El-Sayed NN,Mahajan DT,Rastija V

更新日期：2017-02-01 00:00:00

abstract：:A special challenge in the new European Union chemicals legislation, Registration, Evaluation and Authorisation of Chemicals, will be the toxicological evaluation of chemicals for reproductive toxicity. Use of valid quantitative structure-activity relationships (QSARs) is a possibility under the new legislation. This ...

journal_title：SAR and QSAR in environmental research

authors： Jensen GE,Niemelä JR,Wedebye EB,Nikolov NG

更新日期：2008-01-01 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

authors： Goel RK,Gawande DY,Lagunin AA,Poroikov VV

更新日期：2018-01-01 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：: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：:The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov SD,Diderich R,Sobanski T,Pavlov TS,Chankov GV,Chapkanov AS,Karakolev YH,Temelkov SG,Vasilev RA,Gerova KD,Kuseva CD,Todorova ND,Mehmed AM,Rasenberg M,Mekenyan OG

更新日期：2016-03-01 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

authors： Sinks GD,Carver TA,Schultz TW

更新日期：1998-01-01 00:00:00