自然产品研究中的计算机科学技术:对其应用和影响的回顾
Keiko Ogawa1, Daiki Sakamoto1, Rumiko Hosoki1
1Laboratory of Regulatory Science, College of Pharmaceutical Sciences, Ritsumeikan University.
Chemical & pharmaceutical bulletin
|July 2, 2023
概括
机器学习通过分析天然产品数据来加速药物发现. 这种计算方法有助于识别活性化合物和设计新药,特别是对于具有挑战性的疾病.
科学领域:
- 计算化学和药理学计算化学和药理学
- 生物信息学和化学信息学
- 药物的发现和开发.
背景情况:
- 自然产品是各种化学结构的丰富来源,具有重要的生物活动.
- 信息科学的进步导致了自然产品化学的扩展数据库和知识.
- 计算方法对于释放天然产品在医学中的潜力变得越来越重要.
结论:
- 机器学习与天然产品研究的整合加快了新药的识别和设计.
- 讨论了在这个领域应用ML的关键考虑因素,强调了它的潜力和局限性.
- 这项工作旨在通过计算和化学信息学策略推进天然产品研究.
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