艾迪森:在一个安全的,基于Web的SaaS平台上,通过AI/ML和CADD工具赋予药物发现权力
Andrew Rusinko1, Mohammad Rezaei1, Lukas Friedrich2
1MilliporeSigma, 400 Summit Drive, Burlington, Massachusetts 01803, United States.
Journal of chemical information and modeling
|December 22, 2023
概括
人工智能 (AI) 和机器学习 (ML) 加快了药物发现. 艾迪森平台简化了科学家对AI/ML的采用,使所有研究人员能够使用先进的药物发现工具.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 医学中的人工智能
背景情况:
- 人工智能 (AI) 和机器学习 (ML) 在药物发现方面越来越有影响力.
- 许多科学家犹不决使用AI/ML,因为学习曲线很.
- 在制药研究中存在需要可访问的AI/ML工具.
研究的目的:
- 推出AIDDISON,一个基于Web的平台,旨在简化AI/ML在药物发现中的采用.
- 为了展示AIDDISON如何克服科学家的学习曲线障碍.
- 展示AIDDISON在识别潜在候选药物的有用性.
主要方法:
- 艾迪森集成生成模型,ADMET属性预测,化学空间搜索和分子对接.
- 该平台提供了一个用户友好的,安全的,基于Web的界面.
- 一个案例研究说明了AIDDISON在优化中的应用.
主要成果:
- 艾迪森成功地集成了多个AI/ML功能,用于药物发现.
- 该平台使得具有有限计算专业知识的科学家能够利用先进的工具.
- 通过使用AIDDISON确定了一组用于优化的有价值的分子.
结论:
- 在药物发现方面,AIDDISON使AI/ML民主化,使强大的工具更容易获得.
- 该平台有效地解决了科学家对采用AI/ML方法的不情愿.
- AIDDISON为更广泛的科学受众提供了高效的药物发现过程.
相关概念视频
Drug Discovery: Overview
7.9K
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...
7.9K
Structure-Activity Relationships and Drug Design
727
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
727


