EventsMOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
Event submissions
Published
with-doi10.3390/mol2net-04-05898
This submission belongs to the session 08. NANOBIOMAT-04: Nanotechnology & Biomaterials Sci. Congress, Jackson & Fargo, USA, 2018 of the event MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
Published date
10 Dec, 2018
Citation
Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Idealized correlations: prediction of solubility of fullerene in organic solvents, in Proceedings of MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed., 15 January 2018–20 January 2019, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-04-05898
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Idealized correlations: prediction of solubility of fullerene in organic solvents

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Alla P. Toropova 1
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Andrey A. Toropov 1
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Emilio Benfenati 1
1. Istituto di Ricerche Farmacologiche Mario Negri IRCCS
Abstract

The idealization of correlation is reached via so-called Index of Ideality of Correlation (IIC). The IIC is a mathematical function of two parameters (i) determination coefficient; and (ii) mean absolute error (MAE). Optimal descriptors, which are calculated with simplified molecular input-line entry system (SMILES), obtained via the Monte Carlo optimization that involves the IIC factually have lost ability to provide the overtraining for quantitative structure - property relationships (QSPRs).

Keywords
Nanomaterial
QSPR
Monte Carlo method
Index of Ideality of Correlation
Poster
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