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首页> 外文期刊>Quarterly Reviews of Biophysics >In silico ADME/T modelling for rational drug design
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In silico ADME/T modelling for rational drug design

机译：在计算机上进行ADME / T建模以进行合理的药物设计

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In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported. The high-throughput and low-cost nature of these models permits a more streamlined drug development process in which the identification of hits or their structural optimization can be guided based on a parallel investigation of bioavailability and safety, along with activity. However, the effectiveness of these tools is highly dependent on their capacity to cope with needs at different stages, e.g. their use in candidate selection has been limited due to their lack of the required predictability. For some events or endpoints involving more complex mechanisms, the current in silico approaches still need further improvement. In this review, we will briefly introduce the development of in silico models for some physicochemical parameters, ADME properties and toxicity evaluation, with an emphasis on the modelling approaches thereof, their application in drug discovery, and the potential merits or deficiencies of these models. Finally, the outlook for future ADME/T modelling based on big data analysis and systems sciences will be discussed.
机译：近几十年来，作为合理药物设计工具的计算机吸收，分布，代谢，排泄（ADME）和毒性（T）建模受到了药物科学家的广泛关注，并且已经报道了各种与ADME / T相关的预测模型。这些模型的高通量和低成本特性允许更简化的药物开发过程，其中可以基于对生物利用度和安全性以及活性的平行调查，指导对命中的鉴定或其结构优化。但是，这些工具的有效性在很大程度上取决于它们在不同阶段（例如：由于缺乏所需的可预测性，它们在候选人选择中的使用受到限制。对于某些事件或涉及更复杂机制的端点，当前的计算机方法仍需要进一步改进。在这篇综述中，我们将简要介绍一些理化参数的计算机模拟模型的开发，ADME特性和毒性评估，重点是其建模方法，它们在药物发现中的应用以及这些模型的潜在优缺点。最后，将讨论基于大数据分析和系统科学的未来ADME / T建模的前景。

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