Artificial neural network approach for predicting blood brain barrier permeability based on a group contribution method
Sign Up to like & getrecommendations! Published in 2021 at "Computer methods and programs in biomedicine"
DOI: 10.1016/j.cmpb.2021.105943
Abstract: BACKGROUND AND OBJECTIVE The purpose of this study was to develop a quantitative structure-activity relationship (QSAR) model for the prediction of blood brain barrier (BBB) permeability by using artificial neural networks (ANN) in combination with… read more here.
Keywords: blood brain; group contribution; group; model ... See more keywords
A group contribution method for predicting the solubility of mercury
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2016.10.025
Abstract: Abstract Mercury is a toxic and corrosive element, and understanding its partitioning within ecosystems and industrial processes is of vital importance. The solubility of mercury in normal alkanes, aromatics, water and alcohols is predicted using… read more here.
Keywords: solubility mercury; group contribution; mercury; contribution method ... See more keywords
Estimation and uncertainty analysis of standard enthalpy of formation in the liquid state by third-order-group-contribution method
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112644
Abstract: Abstract In this paper, a new group contribution method for predicting the standard enthalpy of formation in the liquid phase ( Δ f H l i q ° ) of pure organic compounds is developed.… read more here.
Keywords: enthalpy formation; group contribution; standard enthalpy; uncertainty analysis ... See more keywords
Prediction of the Phase Behavior of Hyperbranched Polymer Solutions by the Group Contribution Method
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Foundations of Chemical Engineering"
DOI: 10.1134/s0040579518030089
Abstract: The purpose of this study is to predict the phase behavior of systems containing hyperbranched polymers by using a thermodynamic model based on the group contribution method, UNIFAC-FV, and considering an association term for the… read more here.
Keywords: phase; group contribution; model; phase behavior ... See more keywords