ChemInform Abstract: Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. Part 2. Blood-Brain Barrier Penetration.

ChemInform ◽  
2010 ◽  
Vol 33 (10) ◽  
pp. no-no
Author(s):  
Ruifeng Liu ◽  
Hongmao Sun ◽  
Sung-Sau So
Keyword(s):  
Drug Discovery ◽  
Blood Brain Barrier ◽  
Brain Barrier ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Blood Brain ◽  
Structure Property Relationship ◽  
Barrier Penetration

Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives

2018 ◽  
Vol 21 (7) ◽  
pp. 533-542 ◽  
Author(s):  
Neda Ahmadinejad ◽  
Fatemeh Shafiei ◽  
Tahereh Momeni Isfahani
Keyword(s):  
Thermodynamic Properties ◽  
Predictive Ability ◽  
Total Sample ◽  
Basis Sets ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Chemical Structures ◽  
Property Relationship ◽  
Structure Property Relationship

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.

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