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Challenges and opportunities in computer-aided molecular design

机译：计算机辅助分子设计的挑战与机遇

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In this paper, the significant development, current challenges and future opportunities in the field of chemical product design using computer-aided molecular design (CAMD) tools are highlighted. With the gaining of focus on the design of novel and improved chemical products, the traditional heuristic based approaches may not be effective in designing optimal products. This leads to the vast development and application of CAMD tools, which are methods that combine property prediction models with computer-assisted search in the design of various chemical products. The introduction and development of different classes of property prediction methods in the overall product design process is discussed. The exploration and application of CAMD tools in numerous single component product designs, mixture design, and later in the integrated process-product design are reviewed in this paper. Difficulties and possible future extension of CAMD are then discussed in detail. The highlighted challenges and opportunities are mainly about the needs for exploration and development of property models, suitable design scale and computational effort as well as sustainable chemical product design framework. In order to produce a chemical product in a sustainable way, the role of each level in a chemical product design enterprise hierarchy is discussed. In addition to process parameters and product quality, environment, health and safety performance are required to be considered in shaping a sustainable chemical product design framework. On top of these, recent developments and opportunities in the design of ionic liquids using molecular design techniques have been discussed.
机译：本文重点介绍了使用计算机辅助分子设计（CAMD）工具在化学产品设计领域的重大发展，当前挑战和未来机遇。随着对新颖和改良化学产品设计的关注，传统的基于启发式方法可能无法有效地设计最佳产品。这导致了CAMD工具的广泛开发和应用，这些工​​具是在各种化学产品的设计中将属性预测模型与计算机辅助搜索相结合的方法。讨论了整个产品设计过程中不同类别的属性预测方法的介绍和发展。本文回顾了CAMD工具在众多单组分产品设计，混合物设计以及后来的集成过程产品设计中的探索和应用。然后详细讨论了CAMD的难点和未来可能的扩展。突出的挑战和机遇主要是关于探索和开发属性模型的需求，合适的设计规模和计算工作量以及可持续的化工产品设计框架。为了以可持续的方式生产化学产品，讨论了每个级别在化学产品设计企业层次结构中的作用。除了工艺参数和产品质量外，在制定可持续的化学产品设计框架时还需要考虑环境，健康和安全性能。最重要的是，已经讨论了使用分子设计技术设计离子液体的最新发展和机会。

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