Human Oral Bioavailability Prediction of Four Kinds of Drugs

A. Yan, Zhi Wang, Jiaxuan Li, Meng Meng
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引用次数: 9

Abstract

In the development of drugs intended for oral use, good drug absorption and appropriate drug delivery are very important. Now the predictions for drug absorption and oral bioavailability follow similar approach: calculate molecular descriptors for molecules and build the prediction models. This approach works well for the prediction of compounds which cross a cell membrane from a region of high concentration to one of low concentration, but it does not work very well for the prediction of oral bioavailability, which represents the percentage of an oral dose which is able to produce a pharmacological activity. The models for bioavailability had limited predictability because there are a variety of pharmacokinetic factors influencing human oral bioavailability. Recent study has shown that good quantitative relationship could be obtained for subsets of drugs, such as those that have similar structure or the same pharmacological activity, or those that exhibit similar absorption and metabolism mechanisms. In this work, using MLR (Multiple Linear Regression) and SVM (Support Vector Machine), quantitative bioavailability prediction models were built for four kinds of drugs, which are Angiotensin Converting Enzyme Inhibitors or Angiotensin II Receptor Antagonists, Calcium Channel Blockers, Sodium and Potassium Channels Blockers and Quinolone Antimicrobial Agents. Explorations into subsets of compounds were performed and reliable prediction models were built for these four kinds of drugs. This work represents an exploration in predicting human oral bioavailability and could be used in other dataset of compounds with the same pharmacological activity. Human Oral Bioavailability Prediction of Four Kinds of Drugs
四种药物的人体口服生物利用度预测
在口服药物的开发中,良好的药物吸收和适当的给药是非常重要的。现在对药物吸收和口服生物利用度的预测采用类似的方法:计算分子的分子描述符并建立预测模型。这种方法对于预测化合物从高浓度区域到低浓度区域穿过细胞膜的效果很好,但对于预测口服生物利用度效果不太好,口服生物利用度代表口服剂量能够产生药理活性的百分比。生物利用度模型的可预测性有限,因为有各种药代动力学因素影响人类口服生物利用度。最近的研究表明,对于具有相似结构或相同药理活性的药物,或具有相似吸收和代谢机制的药物,可以获得良好的定量关系。本文采用多元线性回归(MLR)和支持向量机(SVM)方法,对血管紧张素转换酶抑制剂或血管紧张素II受体拮抗剂、钙通道阻滞剂、钠通道和钾通道阻滞剂、喹诺酮类抗菌药等4种药物建立了定量生物利用度预测模型。对这四种药物的亚群进行了探索,并建立了可靠的预测模型。这项工作代表了预测人类口服生物利用度的探索,并可用于具有相同药理活性的化合物的其他数据集。四种药物的人体口服生物利用度预测
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