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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Prediction of drug intestinal absorption by new linear and non-linear QSPR.
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Prediction of drug intestinal absorption by new linear and non-linear QSPR.

机译：通过新的线性和非线性QSPR预测药物肠道吸收。

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摘要

In order to minimize the high attrition rate that usually characterizes drug research and development projects, current medicinal chemists aim to characterize both pharmacological and ADME profiles at the beginning of drug R&D initiatives. Thus, the development of ADME High-Throughput Screening in vitro and in silico ADME models has become an important growing research area. Here we present new linear and non-linear predictive QSPR models to predict the human intestinal absorption rate, which are derived from a medium sized, balanced and diverse training set of organic compounds. The structure-property relationships so obtained involve only 4 molecular descriptors, and display an excellent ratio of number of cases to number of descriptors. Their adjustment of the training set data together with the performance achieved during the internal and external validation procedures are comparable to previously reported modeling efforts.
机译：为了最大程度地减少通常代表药物研发项目的高损耗率，当前的药物化学家旨在在药物研发计划开始时就同时描述药理学和ADME概况。因此，ADME高通量筛选的体外和计算机化ADME模型的开发已成为重要的研究领域。在这里，我们提出了新的线性和非线性预测QSPR模型，以预测人体肠道吸收率，该模型源于中等大小，平衡且多样化的有机化合物训练集。如此获得的结构-性质关系仅涉及4个分子描述符，并且显示出案例数与描述符数的极好的比率。他们对训练集数据的调整以及在内部和外部验证过程中获得的性能与以前报道的建模工作相当。

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