使用人工智能进行药物发现和药物鉴定

Risab Biswas, Avirup Basu, Abhishek Nandy, Arkaprova Deb, K. Haque, Debashree Chanda
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引用次数: 1

摘要

本文涉及使用人工智能技术识别和创造新药。我们正在使用英特尔Open VINO工具包实施一个过程来识别药物。通过这种检测技术,我们可以识别作为药物添加的反应物,并使整个流程自动化。我们使用英特尔OpenVINOtoolkit和自定义对象检测技术,使用更快的基于区域的卷积神经网络(R-CNN)方法训练模型,标记药物(有机化合物)作为反应物。使用这种方法,整个药物发现过程的临床试验过程可以缩短到3-4个月的非常短的时间(通常需要10-12年),我们可以生成模拟药物来观察行为和实施变得更快。我们也在创建一个定制的药物或分子数据集,用于识别药物。我们对分子使用规范的SMILES,因此我们将把SMILES与被检测的有机化合物相结合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Drug Discovery and Drug Identification using AI
The paper deals with identifying and creating new drugs using AI technique. We are implementing a process using Intel Open VINO toolkit for identification of drugs. With this detection technique we can identify the reactants which are added as drugs and automates the entire flow. We are using Intel OpenVINOtoolkit with custom object detection technique to train the model using the faster Region Based Convolutional Neural Network (R-CNN)method with labeled drugs (organic compounds) which act as Reactants. Using this approach, the entire drug discovery process of clinical trial for the process can be reduced to very small time of 3-4 months (which generally takes 10-12 years) and we can generate simulated drugs to see the behavior and implementation becomes faster. We are also creating a customized dataset of drugs or molecules which are used for identifying the drugs. We are using the Canonical SMILES for the molecules so we will map SMILES with organic compounds being detected.
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