Quantitative Structure-Activity Relationship Analysis (QSAR)
Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study
... P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent ...
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Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors
... This result illustrates that the proper distribution of the above properties is a necessary requirement for chal- cone derivatives of 1,3-diphenyl prop-2-en-1-ones with potent anti-tuberculosis activity. 4. ...
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BINARY QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA
... QSAR analysis using docking scores and PLIF bitstrings of the best pose of every compound as descriptors), and SBVS_3 (employing decision tree resulted from the binary QSAR analysis using ensemble PLIF of ...
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Quantitative structure activity relationship analysis of some 2 substituted halogenbenzimidazoles analogues using computer aided drug designing technique
... QSAR analysis of a series of substituted 2-polyfluoroalkyl and 2-Nitrobenzylsulphanyl benzimidazoles was performed using V-LIFE MDS ...A quantitative structure activity relationship ...
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A practical overview of quantitative structure-activity relationship
... Keywords: quantitative structure-activity relationship, QSAR, quantitative structure-property relationship, multivariate analysis INTRODUCTION Drug discovery has ...
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Validation Method Used In Quantitative Structure Activity Relationship
... the activity within the training set but also developing a model with the capacity to accurately predict the activity of untested chemical ...QSAR analysis and their importance to develop an ...
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Quantitative Structure Activity Relationship (QSAR) Analysis on Arylbenzofuran Derivatives as Histamine H3 Antagonists
... nowadays, quantitative structure activity relationship (QSAR) has become more popular tool for the prediction of biological activities of ...The quantitative relations between the ...
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Use of Graph Invariants in Quantitative Structure-Activity Relationship Studies
... Examining the RR metrics, it is evident that the TC and the TS + TC descriptors provide high quality predictive models, with R 2 cv values of 0.820 and 0.852, respectively. The addition of the 3-D and STO-3G QC ...
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Validation of quantitative structure activity relationship (QSAR) model for photosensitizer activity prediction
... the quantitative structure-activity relationship (QSAR) method to develop a model that could correlate the structural features of cyclic tetrapyrrole-based compounds with their photodynamic ...
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Complementary quantitative structure-activity relationship models for the antitrypanosomal activity of sesquiterpene lactones
... previous quantitative structure–property relationship study aiming at prediction of HPLC retention times of such compounds, that models taking this into account by application of Boltzmann-weighted ...
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Biological activity, quantitative structure–activity relationship analysis, and molecular docking of xanthone derivatives as anticancer drugs
... Biological activity, Qsar analysis, and molecular docking of xanthone derivatives dissolved in 1% dimethyl sulfoxide and diluted with media to the desired treatment ...
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Quantitative structure activity relationship of matrix metalloproteinase inhibitors based on topological descriptors
... ABSTRACT Quantitative structure-activity relationship of nineteen matrix metalloproteinase inhibitors based on topological descriptors has been ...biological activity in term of IC 50 ...
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DESIGN OF HYDROXY XANTHONES DERIVATIVES AS ANTICANCER USING QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP
... anticancer activity, as listed as Table ...compound analysis results QSAR is a new xanthone derivative hydroxy compound with activity better value when compared to the values of IC50 cancer drug ...
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Quantitative Structure Activity Relationship Study of Some Antipsychotics by Multiple Linear Regressions
... The effect of different organic modifiers (acetone, tetrahydrofuran, and methanol) has been stu- died. The retention of investigated compounds decreases linearly with increasing concentration of organic modifier. The ...
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QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models
... the QDB Explorer view, the dataset is presented as a data table, which includes essential compound attributes (e.g., Id, Name), experimental and predicted property val- ues and descriptor values. Primarily, the QDB ...
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Quantitative Structure Activity Relationship Study of Naphthoquinone Analogs as Possible DNA Topoisomerase Inhibitors
... Predicted activity of newly designed NQ derivatives Using the trainpred fit file obtained from the above training set QSAR model, we can evaluate the predicted pIC 50 values for the test set containing 20 ...
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METAPHORICAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (2D & 3D QSAR) ANALYSIS OF TYLOPHORINE DERIVATIVES AS EFFICACIOUS IN ANTIMALARIAL DRUG DESIGN
... 3D-QSAR analysis will help improve the antimalarial activity in this series of molecules due to the absence of information on the binding mode of tylophorine ...
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Quantitative Structure Activity Relationship (QSAR) Based on Electronic Descriptors and Docking Studies of Quinazoline Derivatives for Anticancer Activity
... Redocking analysis of erlotinib resulted binding site which took place on amino acid residue of ...anticancer activity in the EGFR mutant strains such as T790M mutation 33 ...
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An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding
... integrated quantitative models of structural and MOA-activity relation- ships are promising complementary tools in the arsenal of strategies aiming at developing new safe- and useful-by- design ...
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VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR
... using structure analysis and verification server, and with the modeled structure, virtual screening, pharmacophore modeling, and quantitative structure activity ...
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