Molecular similarity based estimation of properties: a comparison of structure spaces and property spaces.

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：:()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

authors： Sitzmann M,Filippov IV,Nicklaus MC

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

authors： Sčavničar A,Balaban AT,Pompe M

更新日期：2013-01-01 00:00:00

abstract：:In Europe, agencies and official organizations involved in the pesticide control such as the EFSA, ECHA, JRC and ECETOC or even the OECD are pointing out that the software tools based on quantitative structure relationship models, i.e. QSAR and QSPR, have a huge potential to improve the pesticide risk assessment proce...

journal_title：SAR and QSAR in environmental research

authors： Villaverde JJ,Sevilla-Morán B,López-Goti C,Alonso-Prados JL,Sandín-España P

更新日期：2020-01-01 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：: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

authors： Dimitrova M,Ilieva S,Galabov B

更新日期：2004-08-01 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：: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：: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

authors： Achary PG

更新日期：2014-01-01 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：: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

authors： White WE

更新日期：1999-01-01 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：: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

authors： Suri C,Naik PK

更新日期：2015-06-01 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

abstract：:The development of more efficient, ethical, and effective means of assessing the effects of chemicals on human health and the environment was a lifetime goal of Gilman Veith. His work has provided the foundation for the use of chemical structure for informing toxicological assessment by regulatory agencies the world o...

journal_title：SAR and QSAR in environmental research

authors： Sullivan KM,Manuppello JR,Willett CE

更新日期：2014-01-01 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：:The limited availability and variability of data related to atmospheric degradation reaction is a very relevant issue in studies related to environmental fate and behavior of chemicals. For screening purposes, the experimental data of the oxidation rate constants for the reactions with the radicals OH, NO3 and with oz...

journal_title：SAR and QSAR in environmental research

authors： Gramatica P,Pilutti P,Papa E

更新日期：2002-12-01 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：:On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most prospective 18 alkylaminoacyl derivatives of 3-amino-benzo-[d]-isothiazole were selected. Their local anesthetic action was assessed using an in vitro preparation of the isolated peroneal nerve of the frog. The local ane...

journal_title：SAR and QSAR in environmental research

authors： Geronikaki A,Vicini P,Theophilidis G,Lagunin A,Poroikov V,Dearden JC

更新日期：2003-10-01 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：: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

authors： Devillers J,Devillers H

更新日期：2009-07-01 00:00:00

abstract：:As often noted by Dr. Gilman Veith, a major barrier to advancing any model is defining its applicability domain. Sulfur-containing industrial organic chemicals can be grouped into several chemical classes including mercaptans (RSH), sulfides (RSR'), disulfides (RSSR'), sulfoxides (RS(=O)R'), sulfones (RS(=O)(=O)R'), s...

journal_title：SAR and QSAR in environmental research

authors： Richarz AN,Schultz TW,Cronin MT,Enoch SJ

更新日期：2014-01-01 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：:Abstract In 1993, an international project on QSAR has been started with funding from the Commission of the European Union. The first part of the project is focused on preparing an overview of existing models for the prediction of environmental parameters such as bioconcentration, sorption, degradation and ecotoxici...

journal_title：SAR and QSAR in environmental research

authors： Hermens J,Balaz S,Damborsky J,Karcher W,Müller M,Peijnenburg W,Sabljic A,Sjöström M

更新日期：1995-09-01 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

authors： Salahinejad M,Zolfonoun E

更新日期：2018-12-01 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

authors： Yu S,Gao S,Gan Y,Zhang Y,Ruan X,Wang Y,Yang L,Shi J

更新日期：2016-04-01 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：: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：: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：: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