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Application of Molecular Topology to the Prediction of the Reaction Yield and Anticancer Activity of Imidazole and Guanidine Derivatives 分子拓扑学在咪唑和胍类衍生物反应产率和抗癌活性预测中的应用
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070104
M. López, Vincenzo La Franca Pitarresi, Salvador Sayas Valero, J. Gálvez, R. García-Domènech
{"title":"Application of Molecular Topology to the Prediction of the Reaction Yield and Anticancer Activity of Imidazole and Guanidine Derivatives","authors":"M. López, Vincenzo La Franca Pitarresi, Salvador Sayas Valero, J. Gálvez, R. García-Domènech","doi":"10.4018/ijcce.2013070104","DOIUrl":"https://doi.org/10.4018/ijcce.2013070104","url":null,"abstract":"In this study molecular topology based QSAR has been applied to predict the reaction yield and anticancer activity of 18 imidazole and guanidine derivatives. Four properties were evaluated, namely reaction yield, anti prostatic-cancer activity, anti breast-cancer activity and anti lung-cancer activity. The four models have been validated by both internal and cross validation, and also by randomness tests. The results obtained are in full agreement with the experimental results and confirm the precision, accuracy and robustness of the method followed. After carrying out a virtual screening upon such models, new imidazole and guanidine derivatives with potential anticancer activity are proposed.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"69 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116247622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Dynamics of Metal Distribution in Cultivated Soil and Vegetables in Vicinity to Industrial Deposition: An Inference to Chemical Contamination of Food Chain 工业沉积物附近栽培土壤和蔬菜中金属分布动态:对食物链化学污染的推断
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070109
S. Nayek, Suprakash Roy, Suvankar Dutta, R. Saha, T. Chakraborty
{"title":"Dynamics of Metal Distribution in Cultivated Soil and Vegetables in Vicinity to Industrial Deposition: An Inference to Chemical Contamination of Food Chain","authors":"S. Nayek, Suprakash Roy, Suvankar Dutta, R. Saha, T. Chakraborty","doi":"10.4018/ijcce.2013070109","DOIUrl":"https://doi.org/10.4018/ijcce.2013070109","url":null,"abstract":"The present study demonstrates accumulation and distribution of heavy metals Fe, Cr, Cd, Pb & Cu in cultivated soil and vegetables, and its potential implication to health risk via consumption of contaminated vegetables. Deposition of atmospheric metals results significant enrichment of metal contents Pb=1.6, Cu=1.4 & Cd=15.9 in cultivated soil. Elevated metal content in soil facilitate higher metal accumulation in growing vegetables through root uptake and also by leaf absorption. Results show noticeably higher metal translocation >1 from soil to roots TFr and shoots TFs, followed by higher metal accumulation in leafy shoots except R. sativa. In sampled vegetables, estimated hazard quotient HQ for individual metal does not exceed the safe limit, but integrated hazard quotient IHQ in L. esculanta is above the safe limit 1.33 and incredibly close in R. sativa 0.97 and S. oleracia 0.93 to cause health hazard.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128452189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Liquid-Liquid Equilibrium of the Ternary System Water/Formic Acid/1-Pentanol at T= 308.2 K 水/甲酸/1-戊醇三元体系在T= 308.2 K时的液-液平衡
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070106
H. Ghanadzadeh, Shahin Asan, Milad Sangashekan
{"title":"Liquid-Liquid Equilibrium of the Ternary System Water/Formic Acid/1-Pentanol at T= 308.2 K","authors":"H. Ghanadzadeh, Shahin Asan, Milad Sangashekan","doi":"10.4018/ijcce.2013070106","DOIUrl":"https://doi.org/10.4018/ijcce.2013070106","url":null,"abstract":"Liquid-liquid equilibrium data for the water + Formic acid + 1-pentanol ternary system were determined at T = 308.2 K in ambient pressure. This ternary system exhibits type-1 behavior of LLE. Distribution coefficients and separation factors were measured to evaluate the extracting capacity of the solvent. The consistency of the experimental tie-line data was determined through the Othmer-Tobias and Bachman equations. The raw experimental data were correlated using the NRTL and UNIQUAC models. The average root-mean-square deviation between the experimental and calculated mass fractions was 0.488% and 0.465%.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"21 4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132202611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening 基于相似度的虚拟筛选中权重方案与相似系数的相互作用
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2012-07-01 DOI: 10.4018/ijcce.2012070103
J. Holliday, P. Willett, Hua Xiang
{"title":"Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening","authors":"J. Holliday, P. Willett, Hua Xiang","doi":"10.4018/ijcce.2012070103","DOIUrl":"https://doi.org/10.4018/ijcce.2012070103","url":null,"abstract":"Similarity searching is one of the most common methods for ligand-based virtual screening, and is normally carried out using the Tanimoto coefficient with binary fingerprints. However, a recent study has suggested that it may be less appropriate for use with weighted fingerprints in some circumstances. This paper compares the Tanimoto coefficient with other coefficients, and demonstrates that one of these, the cosine coefficient, exhibits a much greater degree of robustness in the face of variations in the nature of the fragment weighting scheme that is being used.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2012-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130790901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Modelling Liquid Flow Through Carbon Nanotubes 模拟液体流过碳纳米管
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2012-07-01 DOI: 10.4018/ijcce.2012070102
Faig Bakhman Ogli Naghiyev
{"title":"Modelling Liquid Flow Through Carbon Nanotubes","authors":"Faig Bakhman Ogli Naghiyev","doi":"10.4018/ijcce.2012070102","DOIUrl":"https://doi.org/10.4018/ijcce.2012070102","url":null,"abstract":"In this paper, the structure of a liquid and character of its flow in carbon nanotube is investigated. A review of the literature and the results of experiments show that the simulation of fluid flow for nanoscale systems should be based on the continuum hypothesis taking into account the quantized character of the liquid in the length scale of intermolecular distances. Consideration of the flow characteristics allowed construction of the analogy of behavior of the liquid in a nanotube with a flow of a viscoplastic Bingham fluid. A model of mass transfer of liquid in a nanotube, based on the possibility of forming an empty interlayer between the moving fluid particles and the particles of the wall of the nanotube, is presented.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2012-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124682182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Retrained Classification of Tyrosinase Inhibitors and "In Silico" Potency Estimation by Using Atom-Type Linear Indices: A Powerful Tool for Speed up the Discovery of Leads 酪氨酸酶抑制剂的再训练分类和使用原子型线性指数的“计算机”效能估计:加速发现线索的有力工具
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2012-07-01 DOI: 10.4018/ijcce.2012070104
G. Casañola-Martín, Mahmud Tareq Hassan Khan, Huong Le-Thi-Thu, Y. Marrero-Ponce, R. García-Domènech, F. Torrens, A. Rescigno
{"title":"Retrained Classification of Tyrosinase Inhibitors and \"In Silico\" Potency Estimation by Using Atom-Type Linear Indices: A Powerful Tool for Speed up the Discovery of Leads","authors":"G. Casañola-Martín, Mahmud Tareq Hassan Khan, Huong Le-Thi-Thu, Y. Marrero-Ponce, R. García-Domènech, F. Torrens, A. Rescigno","doi":"10.4018/ijcce.2012070104","DOIUrl":"https://doi.org/10.4018/ijcce.2012070104","url":null,"abstract":"In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 for C. All individual models were validated and fulfilled by OECD principles. A brief analysis of AD for the training set of 478 compounds and the new active compounds included in the re-training was carried out. Various assembled multiclassifier systems contained eighteen models using different selection criterions were obtained, which provide possibility of select the best strategy for particular problem. The various assembled multiclassifier systems also estimated the potency of active identified compounds. Eighteen validated potency models by OECD principles were used.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2012-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116987383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
An Efficient Algorithm for Automating Classification of Chemical Reactions into Classes in Ugi's Reaction Scheme Ugi反应方案中化学反应自动分类的一种有效算法
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2012-07-01 DOI: 10.4018/ijcce.2012070101
Sanjay Ram, Somnath Pal
{"title":"An Efficient Algorithm for Automating Classification of Chemical Reactions into Classes in Ugi's Reaction Scheme","authors":"Sanjay Ram, Somnath Pal","doi":"10.4018/ijcce.2012070101","DOIUrl":"https://doi.org/10.4018/ijcce.2012070101","url":null,"abstract":"There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In this paper, the authors develop an efficient algorithm based on a model-driven approach developed by Ugi and co-workers for classification of chemical reactions. The authors’ algorithm takes reaction matrix of a chemical reaction as input and generates its appropriate class as output. Reaction matrices being symmetric, matrix implementation of Ugi’s scheme using upper/lower tri-angular matrix is of O(n2) in terms of space complexity. Time complexity of similar matrix implementation is O(n4), both in worst case as well as in average case. The proposed algorithm uses two fixed size look-up tables in a novel way and requires constant space complexity. Time complexity both in worst and average cases of the algorithm is linear.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"62 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2012-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115842766","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Using Chemical Structural Indicators for Periodic Classification of Local Anaesthetics 用化学结构指标对局部麻醉药进行周期性分类
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2011-07-01 DOI: 10.4018/ijcce.2011070102
F. Torrens, G. Castellano
{"title":"Using Chemical Structural Indicators for Periodic Classification of Local Anaesthetics","authors":"F. Torrens, G. Castellano","doi":"10.4018/ijcce.2011070102","DOIUrl":"https://doi.org/10.4018/ijcce.2011070102","url":null,"abstract":"Algorithms for classification and taxonomy based on criteria as information entropy and its production are proposed. Some local anaesthetics, currently in use, are classified using five characteristic chemical properties of different portions of their molecules. Many classification algorithms are based on information entropy. When applying the procedures to sets of moderate size, an excessive number of results appear compatible with data and the number suffers a combinatorial explosion. However, after the equipartition conjecture one has a selection criterion between different variants resulting from classification between hierarchical trees. Information entropy and principal component analyses agree. A table of periodic properties of anaesthetics is obtained. The first three features denote the group while the last two indicate the period in the table. The anaesthetics in the same group and period are suggested to present maximum similarity in properties. Furthermore the ones with only the same group will present important resemblance.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"121 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116108668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 12
Characterization of Polycyclic Aromatic Hydrocarbon Profiles by Multivariate Statistical Analysis 多环芳烃分布特征的多元统计分析
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2011-07-01 DOI: 10.4018/ijcce.2011070101
D. Marino, E. Castro, L. Massolo, A. Mueller, O. Herbarth, A. Ronco
{"title":"Characterization of Polycyclic Aromatic Hydrocarbon Profiles by Multivariate Statistical Analysis","authors":"D. Marino, E. Castro, L. Massolo, A. Mueller, O. Herbarth, A. Ronco","doi":"10.4018/ijcce.2011070101","DOIUrl":"https://doi.org/10.4018/ijcce.2011070101","url":null,"abstract":"In the present study, statistical methods based on multivariate analyses such as the Descriptive Discriminant Analysis (DDA) and Principal Component Analysis (PCA) were applied to determine relationships between particle sizes and the composition of the associated semi-volatile compounds, in addition to evaluating these observations in relation to the emission sources, study areas, sampling campaigns and season. Results from the DDA showed that the PAHs distributions give the best discrimination capacity within the data set, whereas the PAH distribution in intermediate particle fractions incorporates noise in the statistical analysis. The PCA was useful in identifying the main emission sources in each study area. It showed that in the city of La Plata the most important pollution sources are traffic emissions and the industrial activity associated with oil and petrochemical plants. In Leipzig, the main sources are those associated with traffic and also a power plant. The combined PCA and DDA methods applied to PAH distributions is a valuable tool in characterizing types of emissions burdens and also in obtaining a differentiation of sample identity according to study areas and sampling times.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132707985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study l -半胱氨酸- H2SeO3和l -半胱氨酸- h2seo4体系中氢键相互作用的DFT研究
Int. J. Chemoinformatics Chem. Eng. Pub Date : 2011-07-01 DOI: 10.4018/ijcce.2011070105
A. Pankratov, N. A. Bychkov, O. Tsivileva
{"title":"Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study","authors":"A. Pankratov, N. A. Bychkov, O. Tsivileva","doi":"10.4018/ijcce.2011070105","DOIUrl":"https://doi.org/10.4018/ijcce.2011070105","url":null,"abstract":"Using the density functional theory method at the B3LYP/6-31G(d,p) level of theory, the formation of hydrogen-bonded complexes of L-cysteine with selenious and selenic acids has been studied. In both cases of selenium-containing acids, the complexes occur preferably by cysteine carboxylic group, therewith the enthalpy of formation values consist from –19 to –21 kcal/mol, and free energy from –6 to –9 kcal/mol. Probably, the initial act of interaction in the system hydroxyl-containing selenium compound - a-amino acid, proceeding with mutual orientation of the reactants molecules and intermolecular hydrogen bonds formation, serves as a prerequisite for the thiol group capability of participating in the subsequent stages (including more completed transformations) of biologically important reactions.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"38 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115091046","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
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