نتایج جستجو برای: molecular descriptors

تعداد نتایج: 649467  

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه پیام نور - دانشگاه پیام نور استان تهران - دانشکده کشاورزی 1391

چکیده تمام نما: در حال حاضر یکی از علل اصلی مرگ و میر در جهان بیماری سل می باشد. در حدود یک سوم جمعیت جهان آلوده به عامل این بیماری (mycobacterium tuberculosois ) هستند. تا کنون تلاش های بسیاری در زمینه درمان این بیماری صورت گرفته است، اما هنوز سل به عنوان یک مشکل باقی مانده است. در سالهای اخیر، پپتیدهای ضد میکروبی به عنوان عوامل درمانی امید بخش مورد توجه قرار گرفته اند. این بررسی با هدف شنا...

Journal: :journal of chemical health risks 0
mehdi nekoei department of chemistry, college of basic sciences, shahrood branch, islamic azad university, shahrood, iran

a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...

Journal: :iranian chemical communication 0
mehdi nekoei department of chemistry, shahrood branch, islamic azad university, shahrood, iran

in this paper, the quantitative structure activity-relationship (qsar) of the ccr2b receptor inhibitors was scrutinized. firstly, the molecular descriptors were calculated using the dragon package. then, the stepwise multiple linear regressions (sw-mlr) and the genetic algorithm multiple linear regressions (ga-mlr) variable selection methods were subsequently employed to select and implement th...

In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement th...

Journal: :caspian journal of chemistry 2014
mohammad h fatemi ameneh kerdarshad elham gholami rostami

in this work quantitative structure activity relationship (qsar) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. after calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (mlr) and artificial neural network (ann) methods. the root m...

Journal: :journal of chemical health risks 0
alireza jalali department of chemistry, college of basic sciences, shahrood branch, islamic azad university, shahrood, iran mehdi nekoei department of chemistry, college of basic sciences, shahrood branch, islamic azad university, shahrood, iran majid mohammadhosseini department of chemistry, college of basic sciences, shahrood branch, islamic azad university, shahrood, iran

a robust and reliable quantitative structure-property relationship (qspr) study was established to forecast the melting points (mps)  of a diverse and long set including 250 drug-like compounds. based on the calculated descriptors by dragon software package, to detect homogeneities and to split the whole dataset into training and test sets, a principal component analysis (pca) approach was used...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

2017
Rebecca K Webster John Weinman G James Rubin

OBJECTIVES To establish how the terms recommended by the European Commission to describe side-effect risk in patient information leaflets (PILs) influences expectations of side-effects and to identify factors associated with these side-effect expectations. DESIGN A cross-sectional online survey was carried out by a market research company. SETTING Data were collected in England between 18th...

A. AMINI MANESH L. SAMIE Z. ROSTAMI

Our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using quantitative structure-activity relationship (QSAR) methods that imply analysis of correlations and multiple linear regression (MLR); a significant collection of molecular descriptors was used e.g., Edge a...

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