At-a-Glance
MedeA®[1] Polymer Expert provides access to an extensive database (with more than 1.1 million entries) for polymeric systems, facilitating the exploration and de novo design of polymeric materials with desired properties. The underlying Polymer Expert Analog Repeat unit Library database (PEARL) has been constructed in a careful and logical manner to be both efficient and comprehensive in its coverage of synthesizable polymer systems. MedeA Polymer Expert provides two query interfaces to PEARL, with an efficient database search engine and reporting capabilities, allowing users to leverage substantial polymer knowledge and information in the creation of optimized and novel polymers. MedeA Polymer Expert derived results can be employed in a broad array of MedeA modules, facilitating ongoing exploration and insight generation for a range of physical properties.
Key Benefits
- Search polymer chemical space using properties
- Powerful yet simple query interface
- Highly efficient search engine
- Results can be analyzed interactively and within MedeA Flowcharts
- Fully integrated with MedeA polymer simulation tools
MedeA Polymer Expert facilitates de novo polymer design and optimization, by making it possible to search the vast space of possible polymer systems on the basis of desired properties. MedeA Polymer Expert is based on an analog database – Polymer Expert Analog Repeat unit Library (PEARL), created using analog fragment addition to a comprehensively curated library of repeat units taken from the available polymer suppliers, raw material manufacturers, and the current research literature. This foundation library contains more than 1,000 entries, and is maintained and refined by Materials Design. The PEARL database has been constructed based on this foundation, using analog building techniques, maximizing chemical diversity, and minimizing synthetic complexity. This results in an underlying database providing unparalleled insights into the critical determinants of the key physical properties of polymeric systems. With an efficient query interface, search engine, and reporting capabilities, MedeA Polymer Expert provides unique opportunities in polymer materials research.
The basis of properties stored in PEARL and searchable using MedeA Polymer Expert is the non-group based methodology pioneered by Dr. Jozef Bicerano [2] originally developed at Dow Chemical. The underlying methodology employed by MedeA Polymer Expert is described in the peer-reviewed literature [3].
Each property can be employed in querying the PEARL database in a variety of ways. The database can be searched by similarity (employing all properties), and via logical operations:
These query elements can be combined in a flexible and intuitive manner to search chemical space for leads for testing, synthetic study, or additional simulation probing desired properties.
The PEARL (Polymer Expert Analog Repeat unit Library) database has been designed and constructed to span diverse chemistries and to limit the underlying complexity of the >1.1 million repeat units that it contains. Each entry in PEARL is annotated with MedeA P3C-derived properties and additional information, and its underlying topical structure is stored for rapid retrieval.
Learn more about how MedeA Polymer Expert provides unique insights into polymers here.
Learn more about building repeat units in MedeA here: How to Build a Polymer with Customized Repeat Unit
Learn about building extended polymer models in this online tutorial: How to Build a Polymer
[1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
[2] | J. Bicerano, Prediction of Polymer Properties, third edition, Marcel Dekker, Inc. (2002). |
[3] | (1, 2) J. Bicerano, D. Rigby, C. Freeman, B. Leblanc, and J. Aubry, Polymer Expert - A Software Tool for De Novo Polymer Design, submitted, (2023). |
[4] | M. F. Ashby, Materials Selection in Mechanical Design, third edition, Elsevier, New York, 2005. |
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