List of Articles Molecular descriptors

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  1 - QSAR study of camptothecin derivatives as anticancer drugs using genetic algorithm and multiple linear regression analysis
  fatemeh shafiei Shahaboddin Mohebbi Tahereh Momeni Isfahani Mehdi Ahmadi Sabegh
  10.30495/jptc.2023.71661.1252
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  2 - QSPR Models to Predict Thermodynamic Properties of Alkenes Using Genetic Algorithm and Backward- Multiple Linear Regressions Methods
  fatemeh Ghaemdoost fatemeh shafiei
  10.30495/jptc.2021.20865
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  3 - Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
  Semire Banjo Oyebamiji Abel Kolawole
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  4 - Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil
  مجید محمدحسینی مهدی نکوئی
  In this article, a detailed description of the linear models capable of predicting the inhibition indices of a large group of natural compounds identified in the essential oil of Pittosporum undulatum, as one of the medicinal plants, has been discussed. In this regard, More

  In this article, a detailed description of the linear models capable of predicting the inhibition indices of a large group of natural compounds identified in the essential oil of Pittosporum undulatum, as one of the medicinal plants, has been discussed. In this regard, the work is based on quantitative structure retention relationship (QSRR), which is of prime importance in scientific resources to establish a logical and meaningful relationship between the Kovats index as a dependent variable and a group of molecular descriptors as independent variables. In this regard, after drawing the structure of the natural compounds using the Hypercam software and optimizing their molecular structures, Dragon software was used to extract the relevant molecular descriptors. In the next step, after removing irrelevant and redundant descriptors, a group of important and effective descriptors were identified and their linear relationship with the Kovats retention index was discussed and investigated using stepwise multiple linear regression method as well as another variable selection method based upon genetic algorithm feature selection approach. The obtained results indicate the high capability of the presented models to predict the Kovats index of a wide group of natural compounds. Manuscript profile
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  5 - A Robust Quantitative Structure-Property Relationship-Based Model for Estimation of Refractivity Indices of 101 Common Paraffin Derivatives Based on their Molecular Structures
  Mehdi Nekoei
  10.22034/jchr.2018.544206
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  6 - Novel QSPR Study on the Melting Points of a Broad Set of Drug-Like Compounds Using the Genetic Algorithm Feature Selection Approach Combined With Multiple Linear Regression and Support Vector Machine
  Alireza Jalali Mehdi Nekoei Majid Mohammadhosseini
  10.22034/jchr.2016.544128
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