Purpose

This contribution is the first example of a small molecule pharmaceutical product development ontology. This ontology allows the portfolio-wide visualization of the small molecule pharmaceutical development business as a network of decisions and activities. This ontology was built not only to digitalize, rapidly access, and gain insights from prior decision-making but also to deliver input data for dynamic resource allocation via optimal scheduling of research activities subject to resource, cost, and time constraints.

Methods

This ontology can be understood as a generic wiring diagram for small molecule product development which outlines the predecessors and successors of activities and decisions, along with needed or allowed overlap between activities. Each activity has multiple modes with direct dollars, resource consumption, and time taken to complete each mode.

Results

This generic wiring diagram was instanced for 17 portfolio assets by creating 32 specific scenarios. These scenarios were stored in an ontology as instances and served as foundational digitalized data for a host of future applications. These specific scenarios across the multiple assets served as input to the optimal resource allocation model.

Conclusion

In summary, this work describing pharmaceutical Chemistry Manufacturing and Controls (CMC) development activities and decisions is a foundational transformative project that enables full digitization of pharmaceutical CMC data, not only for optimal scheduling but also to generate heuristics on selection of research activities given development risks, a topic which has received virtually no mention in literature.

中文翻译：

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描述小分子药物产品开发的本体和最优活动计划的方法论

目的

这一贡献是小分子药物产品开发本体的第一个例子。这种本体使小分子药物开发业务的整个投资组合可视化成为决策和活动的网络。建立该本体不仅是为了数字化，快速访问并从先前的决策中获取见解，而且还可以通过根据资源，成本和时间限制对研究活动进行最佳调度来为动态资源分配提供输入数据。

方法

这种本体可以理解为小分子产品开发的通用接线图，概述了活动和决策的前任和后继，以及活动之间需要或允许的重叠。每个活动都有多种模式，其中直接费用，资源消耗和完成每种模式所花费的时间。

结果

通过创建32个特定方案，为17个投资组合资产实例化了此通用接线图。这些场景作为实例存储在本体中，并作为将来许多应用程序的基础数字化数据。跨多个资产的这些特定方案充当了最佳资源分配模型的输入。

结论

总而言之，这项描述药物化学生产和控制（CMC）开发活动和决策的工作是一个基础性的变革性项目，它使药物CMC数据得以完全数字化，不仅可以优化计划，而且还可以在存在发展风险的情况下启发研究选择的启发式方法，这个话题在文学上几乎没有被提及。