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

制药工业中的新治疗产品总是大的、复杂的化学分子--例如，合成活性成分、氨基酸、肽等。在消费品和食品工业中，复合乳液是洗涤剂、美容产品、牛奶和其他液体食品等产品的主要成分。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其物理和其他行为特性。快速可靠的性能计算将带来一种变革性的工作方式，这将使客户受益，例如通过加快获得具有更高疗效的新型肿瘤治疗方法。复杂系统的材料性能预测的传统方法主要依赖于经验方法，这些方法需要大量的实验，并且在实验数据范围之外提供有限的预测准确性。这严重限制了它们在数字设计中的适用性，在数字设计中，在不需要大量实验的情况下研究各种替代方案的能力是关键。流体统计力学的最新进展开始提供一种更系统和更严格的方法来解决至少一些关键挑战的希望，例如，预测工业重要性的制药系统的固/液平衡（溶解度），复杂反应混合物的形态，以及广泛系统的传输特性。这些学术上的发展已经被一个新的商业软件代码gPROMS Properties的出现所取代，它结合了这一领域的最新学术进展，并已经完全耦合到用于支持制药，食品和化工行业数字设计应用的过程建模工具中。今天，gPROMS Properties正在成功地应用于石油和天然气以及化学/石化行业，其中感兴趣的系统主要是气体和简单流体。该快速通道项目旨在开发和扩展gPROMS Properties，使其成为一种能够满足配方产品行业更复杂需求的技术，采用双管齐下的方法。技术基础将通过扩展可处理的系统（例如乳液）的类型和可预测的性质（例如固/液平衡、胶束形成条件和流变性质）的类型来发展。同时，通过进一步探索公开可用的数据，可以模拟的分子范围将扩大。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工艺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.