Next-generation Digital Design technology for Formulated Products involving complex materials

制药行业的新治疗产品总是大而复杂的化学分子--例如，合成活性成分、氨基酸、多肽等。在消费品和食品行业，复杂的乳状液构成了洗涤剂、美容产品、牛奶和其他液体食品等产品的支柱。基于模型的数字化设计和生产这些材料的一个基本前提是准确预测它们的物理和其他行为特性。快速可靠的性能计算将允许一种使客户受益的变革性工作方式，例如通过加快获得新的肿瘤学疗法并提高效率。传统的复杂系统材料性能预测方法主要依赖于经验方法，这些方法需要广泛的实验，并且提供超出实验数据范围的有限预测精度。这严重限制了它们在数字设计中的适用性，在数字设计中，能够在不需要广泛实验的情况下研究广泛的硅学替代品是关键。流体统计力学的最新进展开始提供更系统和更严格的方法来解决至少一些关键挑战，例如工业上重要的制药系统的固液平衡(溶解度)预测、复杂活性混合物的形态形成以及广泛系统的传输性质。与这些学术发展并行的是一种名为gPROMS Properties的新的商业可用软件代码，它结合了该领域最新的学术进展，并已完全耦合到用于支持制药、食品和化工部门数字设计应用的过程建模工具中。如今，gPROMS Properties已成功应用于石油天然气和化工/石化行业，其中感兴趣的系统主要是气体和简单流体。这个快速通道项目旨在通过双管齐下的方法，开发和扩展gPROMS Properties，使其成为能够满足配方产品行业更复杂需求的使能技术。技术基础将通过扩展可处理的体系的类型(如乳液)和可预测的性质的类型(如固/液平衡、胶束形成条件和流变性)来发展。同时，可以建模的分子的范围将通过进一步探索公开可用的数据来扩大。这些发展将被工业合作伙伴应用于解决业务问题，表明配方产品行业的虚拟产品和过程设计现在已经触手可及。

New therapeutic products in the pharma industries are invariably large, complex chemical molecules -- e.g., synthetic active ingredients, amino acids, peptides etc. In the consumer goods and food industries, complex emulsions form the backbone of products such as detergents, beauty products, milk and other liquid-based foods. An essential pre-requisite for model-based Digital Design and Production of these materials is the accurate prediction of their physical and other behavioural properties. Quick and reliable property calculations will allow a transformational way of working which will benefit customers, e.g. by accelerating access to novel oncology therapies with improved efficacy.Traditional approaches for material property prediction for complex systems rely primarily on empirical methods that require extensive experimentation and offer limited predictive accuracy beyond the range of experimental data. This severely limits their applicability within Digital Design, where the ability to investigate a wide range of alternatives _in silico_ without the need for extensive experimentation is key.Recent advances in statistical mechanics of fluids are beginning to offer the promise of a more systematic and rigorous approach to addressing at least some key challenges, e.g., the prediction of solid/liquid equilibria (solubility) for pharmaceutical systems of industrial importance, speciation of complex reactive mixtures, and transport properties for a wide range of systems. These academic developments have been paralleled by the emergence of a new commercially-available software code called gPROMS Properties, which incorporates recent academic advances in this area and is already fully coupled within process modelling tools used to underpin Digital Design applications in the pharmaceutics, food and chemicals sectors.Today, gPROMS Properties is being successfully applied to the Oil & Gas and chemical/petrochemical industries, where the systems of interest are primarily gases and simple fluids. This fast-track project aims to develop and extend gPROMS Properties to become an enabling technology able to meet the more complex needs of the formulated products industries, using a two-pronged approach. The technological basis will be developed by expanding the _types_ of systems that can be handled (e.g. emulsions) and the _types_ of properties that can be predicted (e.g. solid/liquid equilibria, micelle formation conditions, and rheological properties). Simultaneously, the _ranges_ of molecules that can be modelled will be expanded by further exploration of publicly available data. These developments will be applied by industrial partners to solve business problems, demonstrating that virtual product and process design in the formulated products industries is now coming within reach.