边缘,雾和云对抗疾病:用于制药药物发现的高性能云计算的潜力
1Evotec (UK) Ltd., Dorothy Crowfoot Hodgkin Campus, Abingdon, Oxfordshire, UK. Bhushan.Bonde@evotec.com.
Methods in molecular biology (Clifton, N.J.)
|September 13, 2023
概括
云,雾和边缘计算为药物发现提供了传统高性能计算 (HPC) 的可扩展替代方案. 这一转变使先进的AI/ML工具和微服务架构能够用于科学应用.
科学领域:
- 计算化学和生物信息学
- 用于科学应用的软件工程.
背景情况:
- 用于药物发现模拟的传统高性能计算 (HPC) 需要在硬件,维护和运营成本方面进行大量投资.
- 计算硬件的演变使得通过云,雾和边缘计算模式提供了具有成本效益,可扩展和安全的替代方案.
研究的目的:
- 概述科学应用程序的软件架构,支持部署不可知性的用例 (内部,云,混合).
- 概述从在本地HPC上的单一软件到基于微服务的科学计算的范式转变.
- 要突出敏捷DevOps的整合,低代码/无代码框架,以实现高效的科学应用程序生命周期管理.
主要方法:
- 探索云,雾和边缘计算用于药物发现模拟.
- 分析软件架构模式,包括微服务和API.
- 灵活的DevOps和现代开发框架 (低代码/无代码) 的整合.
主要成果:
- 经济高效,强大,安全和可扩展的计算替代品的出现,与本地HPC相比.
- 在药物发现中使用最先进的机器学习 (ML) 和人工智能 (AI) 工具 (例如AlphaFold2,GPT) 的便利化.
- 转向微服务驱动的,分布式的,高可用性的科学计算基础设施.
结论:
- 采用分布式计算和微服务架构代表了药物发现科学软件开发的重大创新.
- 敏捷的方法和现代的开发框架提高了科学应用生命周期的效率,自动化和稳定性.
- 与传统的本地HPC相比,这种范式转变为大规模科学模拟提供了更灵活和更具成本效益的方法.
关键词:
云计算是一种云计算.云批量计算是云批量计算.集装箱化 集装箱化开发运营 (DevOps) 是一个运营模式.杜克尔·多克尔 (Docker Docker) 是一个美国人.边缘计算是一种边缘计算.雾计算的计算方法电网和集群计算的网络和集群计算高性能计算 (HPC) 是一种高性能计算.波德曼 (Podman) 是一个人.可扩展的计算可扩展.科学 DevOps 的发展.科学应用科学应用.奇点是一个奇点.在科学计算应用中使用Swarm和Kubernetes.更多相关视频
09:20Cloud-Based Phrase Mining and Analysis of User-Defined Phrase-Category Association in Biomedical Publications
Published on: February 23, 2019
8.7K
08:31Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
5.1K
相关概念视频
Drug Discovery: Overview
8.0K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
8.0K
Issues And Trends In Healthcare Delivery System
5.7K
The issues and trends in healthcare delivery are constantly changing. The COVID-19 pandemic is one recent issue that wreaked havoc on healthcare systems, causing a shortage of healthcare workers, high demand for medicines and supplies, and increased medical expenditure due to a lack of insurance. Other issues include rising healthcare costs and care fragmentation.
Cost Containment
Payment for healthcare services has historically promoted adoption of costly and often unnecessary or inefficient...
Cost Containment
Payment for healthcare services has historically promoted adoption of costly and often unnecessary or inefficient...
5.7K
Biopharmaceutics and Pharmacokinetics: Overview
2.1K
Understanding drugs, drug products, and their performance in pharmaceutical science is pivotal. Drugs, whether simple molecules or complex compounds, are designed to interact with the body's biological systems to diagnose, treat, or prevent diseases. Drug products include various delivery systems such as tablets, capsules, injections, and inhalers. The performance of these drug products is gauged by their ability to deliver the active ingredient to the desired site of action at the...
2.1K
Bioequivalence: Overview
1.1K
Pharmaceutical equivalents, by definition, are drug products with the same active ingredient in the same quantities, encapsulated in identical dosage forms, and intended for the same administration routes. These pharmaceutical equivalents are deemed bioequivalent if the bioavailability of the active entity in the drug preparations is similar. Moreover, pharmaceutical equivalents demonstrating bioequivalence are also regarded as therapeutically equivalent. This means that when used as directed,...
1.1K
Drug Administration and Therapy Phases: Overview
518
Drugs, the chemical agents used in diagnosing, treating, or preventing diseases, undergo a four-phase process of development: pharmaceutic, pharmacokinetics, pharmacodynamics, and therapeutic.
The pharmaceutical phase focuses on leveraging the physicochemical properties of the drug to design and manufacture an effective product. Variants include orally administered tablets or capsules, topical creams or ointments, and parenteral-delivery solutions or emulsions.
The pharmacokinetic phase...
The pharmaceutical phase focuses on leveraging the physicochemical properties of the drug to design and manufacture an effective product. Variants include orally administered tablets or capsules, topical creams or ointments, and parenteral-delivery solutions or emulsions.
The pharmacokinetic phase...
518
Drug Delivery: Overview
321
The selection of a drug's delivery route depends upon its physicochemical properties, including lipid or water solubility and ionization, as well as the therapeutic requirement, such as immediate or sustained effect. These routes can be divided into three primary categories: enteral, parenteral, and topical.
Enteral delivery involves administering drugs directly through swallowing, sublingual placement, or buccal application. Orally administered drugs predominantly navigate the...
Enteral delivery involves administering drugs directly through swallowing, sublingual placement, or buccal application. Orally administered drugs predominantly navigate the...
321
