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Using Cheminformatics and Data driven approaches for accelerated Development of polymeric additives using DOME 4.0

Using Cheminformatics and Data driven approaches for accelerated Development of polymeric additives using DOME 4.0

Cheminformatics in Coating Development

Coating development plays a crucial role in various industries, including automotive, aerospace, electronics, and packaging. The ability to develop coatings that provide both protection and desired functionality is essential for these industries. One approach to accelerate coating development is by using cheminformatics, which involves the application of computational methods and data analysis techniques to study and predict the properties and performance of coatings and additives. The main cheminformatics methods used in materials development often include a combination of the following techniques: Molecular Modeling, Quantitative Structure-Activity Relationship, Database Mining and Data Analysis, Machine Learning and Predictive Modeling, High-Throughput Virtual Screening, Property Prediction Tools, and Chemical Informatics Platforms.

By leveraging cheminformatics, researchers can speed up the process of development by predicting the behavior and performance of different formulations. This can help in reducing the number of experimental trials required and optimize the coating formulation for specific applications.

Data-Driven Strategies for Coating Innovation

In addition to cheminformatics, data-driven approaches can also greatly accelerate coating and additive development. The data required for the development of new polymeric additives is usually scattered across many diverse sources (databases, simulations, hazard information, experiments). To streamline this process, data-driven strategies can be implemented. These strategies involve the collection and integration of useful data during the development process. This data can include information about the chemical structure of additives, their physical and chemical properties, their performance in different coating formulations, and any potential hazards associated.

DOME 4.0 - Polymer Additives for Corrosion Protection

Accelerating Development with DOME 4.0

The utilization of DOME4.0 as an interoperable platform for data exchange enables formulation chemists to easily access and leverage a wide array of data from various sources, thereby enhancing their capabilities in coating development.

Fraunhofer IFAM is currently leveraging a Cheminformatics and data-driven approach in DOME 4.0 to expedite the development of polymeric additives for corrosion protection. The showcase integrates data from multiple publicly available sources, such as Pubchem, and connects them with Cheminformatics methods to hasten the selection of suitable chemical formulations. This method enables swifter identification of potential polymeric additives with desired properties for corrosion protection, thereby reducing the time and cost associated with traditional trial-and-error approaches.

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