Challenges and opportunities in computer-aided molecular design

Abstract

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.