EventsMOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Event submissions
Published
with-doi10.3390/mol2net-05-06270
This submission belongs to the session 06. NANOMATJND-05: JSU-NDSU Nanotech. & Materials Science Workshop, Jackson & Fargo, USA, 2019 of the event MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed.
Published date
17 Oct, 2019
Citation
Alejandro Speck-Planche, Valeria V. Kleandrova, PTML-ANN Model for Simultaneous Prediction of Cytotoxic and Ecotoxic Effect of Nanoparticles, in Proceedings of MOL2NET'19, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 5th ed., 20 March–20 December 2019, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-05-06270
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PTML-ANN Model for Simultaneous Prediction of Cytotoxic and Ecotoxic Effect of Nanoparticles

Valeria V. Kleandrova 1
Alejandro Speck-Planche 2
1. Laboratory of Fundamental and Applied Research of Quality and Technology of Food Production, Moscow State University of Food Production, Volokolamskoe shosse 11, 125080, Moscow, Russian Federation
2. Department of Chemistry, Institute of Pharmacy, I.M. Sechenov First Moscow State Medical University, Trubetskaya str., 8, b. 2, 119992, Moscow, Russian Federation
Abstract

Biological data on the cytotoxic and the ecotoxic effects of coated and uncoated nanoparticles were retrieved from the scientific literature. The mathematical treatment of these data was based on the use of perturbation theory (PT) operators. This enabled the development of a model that combined perturbation theory concepts with artificial neural networks (PTML-ANN). New nanoparticles not reported during the generation of the PTML-ANN model were used in a virtual screening experiment. For these new nanoparticles, the predictions performed by the PTML-ANN model converged with the experimental results.

Keywords
Nanoparticles
PTML
ANN
cytotoxic
ecotoxic
virtual screening.
Manuscript
SHORT COMMUNICATION_NANO (Speck-Planche & Kleandrova).pdf
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