For the last two decades, breakthrough research has been going on in all aspects of materials science, including nanotechnology at an accelerated pace. New materials of unprecedented functionality and performance are being developed and characterized. Moreover, the need in new materials of desired functionality and performance is increases in an exponential way.<br/>Here we show the adaptation and application of various computational and cheminformatics methods in functional materials / nanomaterials properties prediction, including physico-chemical, and toxicological. Since functional materials are complex entities from a chemical point of view and the study of these kind of nanomaterials requires an interdisciplinary approach, involving multiple aspects ranging from physics and chemistry to biology, informatics and medicine. We show how the combination of computational chemistry, available experimental data, data mining and cheminformatics approaches can help in rational design of nanomaterials with improved properties, and assist with risk assessment, to produce safe-by-design materials. The predicted properties can range from physico-chemical to toxicological and pharmacological, including drug delivery capabilities and interaction with target proteins.<br/>

Materials informatics: Computational and cheminformatics approaches towards properties assessment and rational design of advanced materials

253rd National Meeting (2017)

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