In chemical product design, application of computer-aided methods helps to design as well as improve products to reach the market faster by reducing time-consuming experiments at the early stages of design. That is, experiments are performed during the later stages as a verification or product refinement step. Computer-aided molecular and mixture-blend design methods are finding increasing use because of their potential to quickly generate and evaluate thousands of candidate products; to estimate a large number of the needed physico-chemical properties; and to select a small number of feasible product candidates for further verification and refinement by experiments. In this paper, an extended computer-aided framework and its implementation in a product design software tool is presented, highlighting the new features together with an overview on the current state of the art in computer-aided chemical product design. Results from case studies involving tailor-made blend design are presented to highlight the latest developments.

在化学产品设计中，计算机辅助方法的应用有助于减少早期设计阶段的耗时实验，从而有助于设计并改进产品，从而更快地将产品推向市场。即，在以后的阶段中进行实验以作为验证或产品改进步骤。由于计算机辅助的分子和混合物混合设计方法具有快速生成和评估成千上万种候选产品的潜力，因此正在得到越来越多的使用。估计大量所需的理化性质；并选择少量可行的候选产品，以通过实验进一步验证和完善。本文介绍了扩展的计算机辅助框架及其在产品设计软件工具中的实现，重点介绍了新功能，并概述了计算机辅助化学产品设计的最新技术。案例研究的结果涉及量身定制的共混物设计，以突出最新发展。