2023,
Nature Communications.
DOI:
10.1038/s41467-022-35343-w
Machine learning models to accelerate the design of polymeric long-acting injectables
Pauric Bannigan
, Zeqing Bao
, Riley J. Hickman
, Matteo Aldeghi
, Florian Häse
, Alán Aspuru-Guzik
, Christine Allen
Abstract:
Abstract Long-acting injectables are considered one of the most promising therapeutic strategies for the treatment of chronic diseases as they can afford improved therapeutic efficacy, safety, and patient compliance. The use of polymer materials in such a drug formulation strategy can offer unparalleled diversity owing to the ability to synthesize materials with a wide range of properties. However, the interplay between multiple parameters, including the physicochemical properties of the drug and polymer, make it very difficult to intuitively predict the performance of these systems. This necessitates the development and characterization of a wide array of formulation candidates through extensive and time-consuming in vitro experimentation. Machine learning is enabling leap-step advances in a number of fields including drug discovery and materials science. The current study takes a critical step towards data-driven drug formulation development with an emphasis on long-acting injectables. Here we show that machine learning algorithms can be used to predict experimental drug release from these advanced drug delivery systems. We also demonstrate that these trained models can be used to guide the design of new long acting injectables. The implementation of the described data-driven approach has the potential to reduce the time and cost associated with drug formulation development.
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2023-01-30 16:03:00
李翛然:
#paper doi:https://doi.org/10.1038/s41467-022-35343-w Machine learning models to accelerate the design of polymeric long-acting injectables
2023年第一篇吸引我注意的计算生物学的论文。 这篇文章刚好提到我们最近的一个研究方向，不错不错，说明我司都踏在点子上了。 这篇文章主要是介绍了一种如何通过计算来设计长效药物结构的方法。虽然看内容，里面的计算工具和思想还是AI从业人员不难想到，通过AI学习长效药物的特征，从而预测新的药物结构释放效率。 但是揭示的结论确实和我司考虑的方向一模一样。 人类历史上很多药物都是马马虎虎上市的，有太多可以改进的地方了。 加油2023