NANOINFORMATIX
Development and Implementation of a Sustainable Modelling Platform for NanoInformatics

Neus Aguilera-Porta
Laboratoire de Chimie Théorique, UMR 7616, Paris, France

Mercredi 7 Octobre 2020, 11h00
VisioConférence ZOOM:
https://us02web.zoom.us/j/81263614102?pwd=K2FMdWkxVzN1em00bzNURElLL2xSdz09
ID de réunion : 812 6361 4102
Code secret : 493565

In the quest for reducing time and cost, the pharmaceutical industry is shifting towards the generation of computational models. This should assist them throughout the design of a new drug and be able to assess its toxicity in any of the ADME1 steps. Many control parameters need to be taken into account for these simulations, see some of them in figure 1. The Nanoinformatix project, funded by H2020, aims at building a database to estimate nanotoxicity from modelling, in a safe-by-design approach.
Our role as part of the NanoInformatiX, work package of material and nanomaterial's modelling, is to provide the physical and quantum mechanical descriptors and properties such as: size, size distribution, aggregation state, surface charge, and zeta potential as well as other parameters to describe the cellular uptake of metal oxide nanomaterials that will be implemented in the database to allow estimating toxicity on a computational basis.

[Picture]

Figure 1: Metal oxide nanoparticle toxicity mechanisms with a recent metal oxide nanomaterials QNAR study that included a toxicity test2


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References :
[1] ADMET (pharmacology) Initialism of absorption, distribution, metabolism, excretion, toxicity: A set of test categories used together in drug discovery to provide insight into how a pharmaceutical drug interacts with the body as a whole
[2] J. Ying, T. Zhang, and M. Tang, Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms, Nanomaterials, 2015 5(4), 1620-1637.