目前的方法和策略应用于第一类药物发现
Idrees Mohammed1, Someswar Rao Sagurthi1,2
1Drug Design & Molecular Medicine Laboratory, Department of Genetics & Biotechnology, Osmania University, Hyderabad, 500007, Telangana, India.
ChemMedChem
|December 8, 2024
概括
第一类药物发现 (FICDD) 通过探索新的标和机制来推进新疗法. 本综述涵盖了查方法,如表型和基于目标的药物发现,以及AI和用于小分子药物发现的先进方法.
科学领域:
- 药理学和药物发现
- 药用化学 医学化学
- 计算生物学 计算生物学
背景情况:
- 第一类药物发现 (FICDD) 对于针对未发现疾病的新疗法至关重要.
- 了解尚未探索的生物学和确定新的作用机制 (MOA) 是FICDD的关键目标.
- 目前的药物发现依赖于既有查方法和先进技术.
研究的目的:
- 审查FICDD当前的查方法,包括表型药物发现 (PDD) 和基于目标的药物发现 (TBDD).
- 突出功能基因组学,结构生物学,人工智能和ML在FICDD的最新进展和应用.
- 概述药用化学策略,用于命中识别和优化,如命中到 (HTL) 和优化 (LO).
主要方法:
- 在小分子药物发现 (SMDD) 中对选方法的文献综述和分类.
- 讨论PDD和TBDD的方法与相关的例子.
- 在FICDD中分析先进技术,包括功能基因组学,结构生物学,人工智能和ML.
主要成果:
- FICDD采用多种查策略,广泛分为PDD和TBDD.
- 像AI,ML和功能基因组学这样的先进方法越来越多地被整合到FICDD中.
- 药用化学在击中到 (HTL) 和优化 (LO) 过程中发挥着至关重要的作用.
结论:
- FICDD对于开发创新的治疗方法和理解复杂疾病至关重要.
- 传统和先进的查方法的结合,以及强大的药物化学,推动了FICDD的成功.
- 人工智能,机器学习和基因组学的整合有望加速新疗法的发现.
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