ИСТИНА

In this talk we briefly overview the existing modeling approaches to access properties of nanoparticles, including their toxicity. The difficulties arising from the uncertainties with accurate characterization and description of the nanoparticles1 and their representation for the computational modeling purpose2 will be discussed. Following this overview, the possibilities for modeling of the nanoparticles using the Online Chemical Modeling Environment (http://ochem.eu)3 will be overviewed. The OCHEM is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling framework. The OCHEM database is based on the wiki principle and focuses primarily on the quality and verifiability of the data. The database is tightly integrated with the modeling framework, which supports all the steps required to create a predictive model: data search, data grouping, application of machine learning methods, validation, analysis of the model and assessment of the applicability domain. The extension of the OCHEM for representation and characterization of nanoparticles with a focus on their computational modeling will be described. A preliminary study of the using of the OCHEM to predict toxicity of nanomaterials will be exemplified using published data.4 The future directions to support prediction of the toxicity of nanoparticles using the OCHEM will be discussed.