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An Integrated Artificial Intelligenc...

Deng, Jianyuan.

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An Integrated Artificial Intelligence Pipeline for Drug Discovery.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	An Integrated Artificial Intelligence Pipeline for Drug Discovery./
作者:	Deng, Jianyuan.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2023,
面頁冊數:	200 p.
附註:	Source: Dissertations Abstracts International, Volume: 85-09, Section: B.
Contained By:	Dissertations Abstracts International85-09B.
標題:	Pharmacology. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30818526
ISBN:	9798381970326

An Integrated Artificial Intelligence Pipeline for Drug Discovery.
Deng, Jianyuan.

An Integrated Artificial Intelligence Pipeline for Drug Discovery. - Ann Arbor : ProQuest Dissertations & Theses, 2023 - 200 p.

Source: Dissertations Abstracts International, Volume: 85-09, Section: B.

Thesis (Ph.D.)--State University of New York at Stony Brook, 2023.

Drug discovery is an expensive process in both time and cost with a daunting attrition rate. On average, developing a new drug costs 2.6 billion US dollars and can take more than 10 years. In the past decade, the practice of drug discovery has been undergoing radical transformations in light of the advancement in artificial intelligence (AI) as well as biomedical informatics. In this dissertation, we explore ways to build an integrated AI pipeline for drug discovery.To this end, we first conduct a survey of AI techniques in drug discovery, including model architectures and learning paradigms applicable in molecular property prediction and molecule generation. With the techniques to automate drug design, one key question persists: "what constitutes the desired properties of ideal drug candidates?" In response, we present an informatics-based approach aimed at identifying key pharmacological components underlying drug-drug interactions, which provide insights for drug design. Subsequently, we introduce a large-scale observational study designed to reveal optimal properties underlying opioid analgesics with reduced overdose effects. The gleaned insights are then integrated into the AI pipeline. Afterwards, we build a deep reinforcement learning framework tailored for drug design, leveraging an autoregressive recurrent neural network model for molecule generation. However, despite the effectiveness of generative model and goal-directed generation with reinforcement learning, a bottleneck lies in the accurate prediction of molecular properties, particularly bioactivity. To address these existing challenges, we conduct an extensive evaluation of representative models using various representations on diverse datasets by training 62,820 models, to unravel key elements underlying molecular property prediction.

ISBN: 9798381970326Subjects--Topical Terms:

634543
Pharmacology.
Subjects--Index Terms:

Drug discovery

An Integrated Artificial Intelligence Pipeline for Drug Discovery.
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