How good are publicly available web services that predict bioactivity profiles for drug repurposing?

abstract：:Thiobenzanilides are found to show strong biological activity as antimicrobial, antimycotic, and tuberculostatic agents. In addition, they are relatively weakly toxic to higher organisms. A large set of new (N-phenyl-)-2,4-dihydroxybenzenecarbothioamide derivatives was obtained. Preliminary studies showed high microbi...

journal_title：SAR and QSAR in environmental research

authors： Jóźwiak K,Szumiło H,Senczyna B,Niewiadomy A

更新日期：1999-12-01 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：:Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxic...

journal_title：SAR and QSAR in environmental research

authors： Warne MA,Boyd EM,Meharg AA,Osborn D,Killham K,Lindon JC,Nicholson JK

更新日期：1999-01-01 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：: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：: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：: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：: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：: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：: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

authors： Dimitrov S,Kamenska V,Walker JD,Windle W,Purdy R,Lewis M,Mekenyan O

更新日期：2004-02-01 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：: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：: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

authors： Boethling RS,Costanza J

更新日期：2010-07-01 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：: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 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

authors： Ghosh K,Bhardwaj B,Amin SA,Jha T,Gayen S

更新日期：2020-06-01 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：: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：: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：: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：: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 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：: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：: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：: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：: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：:Topological structure methods are used to model fish toxicity against three classes of organic chemicals. The models were obtained independent of 3D structure information. Further, no mechanism of partitioning was assumed, thus avoiding the problems associated with selection of partitioning system for computation of l...

journal_title：SAR and QSAR in environmental research

authors： Rose K,Hall LH

更新日期：2003-04-01 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：:Neurotoxicities of a series of solvents in rats and mice have been modeled by means of the TOPS-MODE approach. Two quantitative structure-toxicity relationship (QSTR) models were obtained explaining more than 80% of the variance in the experimental values of neurotoxicity of 45 solvents. Only one compound was detected...

journal_title：SAR and QSAR in environmental research

authors： Estrada E,Molina E,Uriarte E

更新日期：2001-01-01 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

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

更新日期：2011-03-01 00:00:00