Adams Nico, Winter Jerry, Murray-Rust Peter, Rzepa Henry S
Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
J Chem Inf Model. 2008 Nov;48(11):2118-28. doi: 10.1021/ci8002123.
Polymers are among the most important classes of materials but are only inadequately supported by modern informatics. The paper discusses the reasons why polymer informatics is considerably more challenging than small molecule informatics and develops a vision for the computer-aided design of polymers, based on modern semantic web technologies. The paper then discusses the development of Polymer Markup Language (PML). PML is an extensible language, designed to support the (structural) representation of polymers and polymer-related information. PML closely interoperates with Chemical Markup Language (CML) and overcomes a number of the previously identified challenges.
聚合物是最重要的材料类别之一，但现代信息学对其支持不足。本文讨论了聚合物信息学比小分子信息学更具挑战性的原因，并基于现代语义网技术提出了聚合物计算机辅助设计的愿景。然后本文讨论了聚合物标记语言（PML）的发展。PML是一种可扩展语言，旨在支持聚合物及与聚合物相关信息的（结构）表示。PML与化学标记语言（CML）紧密互操作，并克服了一些先前确定的挑战。
