Applications in Materials Science

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Many of the methods for modeling relationships between chemical structure and biological activity or physicochemical properties such as solubility are so-called platform technologies. This means that they are quite general and can be applied to many other types of molecules and properties. One of the exciting changes that have occurred in the chemoinformatics field has been the realization that computational molecular modeling and design methods developed for drug discovery over the past 50 years can be applied equally well to the discovery and optimization of materials more generally. The application of chemoinformatics methods like quantitative structure–property relationships (QSPRs) modeling to materials science was comprehensively reviewed recently. Two of the hottest areas of research and commercial application in materials science in the past 10–15 years are nanotechnology and regenerative medicine. Although they may seem quite different fields, they do have a lot in common. The differences are largely whether the materials developed are used in biological or non-biological applications. It is obvious that scientists are gaining some degree of mastery over the purposeful design of materials for both of these important areas. We are now designing novel porous materials like metal–organic frameworks (MOFs) to solve environmental problems such as the capture of CO2 and its conversion into “green” fuel for transport. The unique properties that many materials acquire when in a nanoparticulate form are also being recognized, and products containing nanoparticles are becoming common. Additive manufacturing (3D printing) is finding exciting new applications for novel materials; new polymers are making lighting, communication, and entertainment cheaper and more energy efficient; and we are also seeing the appearance of new cheaper solar cells. In the healthcare area, we are entering an unprecedented area where we can literally reprogram cells to do our bidding and can design new biocompatible materials that can not only replace diseased or damaged parts of the body but also “instruct” cells to speed recovery.
Original languageEnglish
Title of host publicationApplied Chemoinformatics
Subtitle of host publicationAchievements and Future Opportunities
EditorsThomas Engel, Johann Gasteiger
Place of PublicationWeinheim, Germany
PublisherWiley-VCH Verlag GmbH & Co. KGaA
Number of pages23
ISBN (Electronic)9783527806522, 9783527806546, 9783527806553, 9783527806539
ISBN (Print)9783527342013
Publication statusPublished - Apr 2018

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