Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis.

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：: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：:Pair-correlation method (PCM) has been developed for selecting between two, correlated descriptor variables. PCM utilizes systematic information present in the scatter of QSAR applications. The data are suitably ordered in a 2 x 2 contingency table. Statistical tests are used to discriminate between the descriptor var...

journal_title：SAR and QSAR in environmental research

authors： Héberger K,Rajkó R

更新日期：2002-07-01 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 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：: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：: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 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

authors： Van de Waterbeemd H,De Groot M

更新日期：2002-05-01 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：: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：: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

authors： Akyüz L,Sarıpınar E,Kaya E,Yanmaz E

更新日期：2012-07-01 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：: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：: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

authors： Kim JH,Gramatica P,Kim MG,Kim D,Tratnyek PG

更新日期：2007-10-01 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：: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：:Density functional theory (DFT) at B3LYP/6-311G** level was employed to optimise the dioxin compounds, i.e., 25 polychlorinated or brominated dibenzo-p-dioxins (PCDDs or PBDDs) and 34 polychlorinated dibenzofurans (PCDFs) involved in this investigation. Three groups of descriptors mainly related to chemical reactivity...

journal_title：SAR and QSAR in environmental research

authors： Gu CG,Jiang X,Ju XH,Yang XL,Yu GF

更新日期：2007-07-01 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：:Existing models for the reductive dehalogenation reaction under environmentally relevant conditions use Hammett and Taft coefficients as descriptors. Drawbacks of these descriptors are the limited possibilities for interpretation in terms of reaction mechanisms, and the limited availability of these descriptors for mo...

journal_title：SAR and QSAR in environmental research

authors： Rorije E,Langenberg JH,Richter J,Peijnenburg WJ

更新日期：1995-01-01 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：:()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：: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：:The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive power. Two main alternative algorithms, among several possible choices, are fully described in an add one and add many basis, while the other possibilities are only sketched out. It is shown that one can also apply the descr...

journal_title：SAR and QSAR in environmental research

authors： Carbó-Dorca R

更新日期：2007-05-01 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：: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：: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：: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

authors： Nagamani S,Gaur AS,Tanneeru K,Muneeswaran G,Madugula SS,Consortium M,Druzhilovskiy D,Poroikov VV,Sastry GN

更新日期：2017-11-01 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

authors： Jensen GE,Nikolov NG,Wedebye EB,Ringsted T,Niemela JR

更新日期：2011-03-01 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：:The toxicological assessment of genotoxic impurities is important in the regulatory framework for pharmaceuticals. In this context, the application of promising computational methods (e.g. Quantitative Structure-Activity Relationships (QSARs), Structure-Activity Relationships (SARs) and/or expert systems) for the eval...

journal_title：SAR and QSAR in environmental research

authors： Fioravanzo E,Bassan A,Pavan M,Mostrag-Szlichtyng A,Worth AP

更新日期：2012-01-01 00:00:00