论文标题

最小输入的多层感知器,用于预测药物相互作用而不了解药物结构

A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure

论文作者

Stokes, Alun, Hum, William, Zaslavsky, Jonathan

论文摘要

不能低估药物发现行业中预测模型的必要性。随着被认为使用的潜在有用的化合物的巨大体积,研究药物之间的重叠相互作用变得越来越困难。对于需要知道自己可以和不能混合的东西的外行人来说,理解这一点也很重要,尤其是对于那些使用休闲药物的人来说,这与处方药没有相同的严格警告。在每种药物组合的确定性,实验结果的情况下,对于弥合知识差距是必需的。理想情况下,这种方法需要最少的输入,具有很高的精度并且在计算上可行。我们没有遇到符合所有这些标准的模型。为此,我们提出了一个最小输入的多层感知器,以预测两种药物之间的相互作用。该模型具有很大的优势,不需要对所讨论的分子进行结构知识,而仅使用实验可访问的化学和物理特性 - 每种化合物总共20个。使用一组已知的药物相互作用以及所涉及的药物的相关特性,我们在大约650,000个条目的数据集上训练了模型。我们报告了对训练模型的药物之间看不见的相互作用样本的准确性为0.968,而在看不见的药物之间的相互作用样本上,精度为0.942。我们认为,这是一个有前途且高度可扩展的模型,具有进一步的调整具有高广义预测精度的潜力。

The necessity of predictive models in the drug discovery industry cannot be understated. With the sheer volume of potentially useful compounds that are considered for use, it is becoming increasingly computationally difficult to investigate the overlapping interactions between drugs. Understanding this is also important to the layperson who needs to know what they can and cannot mix, especially for those who use recreational drugs - which do not have the same rigorous warnings as prescription drugs. Without access to deterministic, experimental results for every drug combination, other methods are necessary to bridge this knowledge gap. Ideally, such a method would require minimal inputs, have high accuracy, and be computationally feasible. We have not come across a model that meets all these criteria. To this end, we propose a minimal-input multi-layer perceptron that predicts the interactions between two drugs. This model has a great advantage of requiring no structural knowledge of the molecules in question, and instead only uses experimentally accessible chemical and physical properties - 20 per compound in total. Using a set of known drug-drug interactions, and associated properties of the drugs involved, we trained our model on a dataset of about 650,000 entries. We report an accuracy of 0.968 on unseen samples of interactions between drugs on which the model was trained, and an accuracy of 0.942 on unseen samples of interactions between unseen drugs. We believe this to be a promising and highly extensible model that has potential for high generalized predictive accuracy with further tuning.

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