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Estimation of Hansen solubility parameters using multivariate nonlinear QSPR modeling with COSMO screening charge density moments |
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| Authors: | Gábor Járvás Christian QuelletAndrás Dallos |
| Institution: | a Department of Chemistry, University of Pannonia, H-8200 Veszprém, Egyetem str. 10, Hungary b Givaudan Schweiz AG, CH-8600 Dübendorf, Ueberlandstrasse 138, Switzerland |
| Abstract: | |
| Keywords: | ANN artificial neural network ANN14σ artificial neural network with 14 sigma moments ANN5σ artificial neural network with 5 sigma moments CAMD computer assisted molecular design CNN computational neural networks COSMO COnductor-like Screening MOdel COSMO-RS COnductor-like Screening MOdel for Realistic Solvents HSP Hansen solubility parameter MAE mean absolute error PVT pressure volume temperature QSAR quantitative structure-activity relationship QSPR quantitative structure-property relationship R cross-correlation coefficients |
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