Molecular Signature Descriptors for Integrated Flowsheet and Molecular Design
نویسندگان
چکیده
The reverse problem formulation is a technique for solution of integrated process and product design problems from a properties perspective. In this work, an algorithm is introduced for reverse problem formulations using property operators based on molecular signature descriptors. A general framework has been developed for the integration of flowsheet design techniques with the solution of combined process and molecular design problems.
منابع مشابه
Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm
The antioxidant properties of coumarin derivatives using the 2,2ˈ -diphenyl-1- picrylhydrazyl (DPPH) radical scavenging assay were investigated by the application of Quantitative Structure Activity Relationship (QSAR) studies. The molecular structures were optimized and submitted for the generation of quantum chemical and molecular descriptors. Genetic Function Algorithm (GFA) was employed in m...
متن کاملIn-silico prediction of Cellular Responses to Polymeric Biomaterials from Their Molecular Descriptors
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...
متن کاملQSAR models to predict physico-chemical Properties of some barbiturate derivatives using molecular descriptors and genetic algorithm- multiple linear regressions
In this study the relationship between choosing appropriate descriptors by genetic algorithm to the Polarizability (POL), Molar Refractivity (MR) and Octanol/water Partition Coefficient (LogP) of barbiturates is studied. The chemical structures of the molecules were optimized using ab initio 6-31G basis set method and Polak-Ribiere algorithm with conjugated gradient within HyperChem 8.0 environ...
متن کاملQuantitative Structure-Pproperty Relationship Modeling of the Redox Potential for Some Phenolic Antioxidants
In this work, quantitative structure-property relationship (QSPR) approaches were used to predict the redox potential of 42 phenolic antioxidants. The structures of all compounds optimized by the AM1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. Subsequently, stepwise multilinear regression was applied to select the mos...
متن کاملDetermination of critical properties of Alkanes derivatives using multiple linear regression
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 ...
متن کامل