MolProphet:一种一站式,通用和基于人工智能的平台,用于药物发现的早期阶段
Keda Yang1, Zewen Xie2, Zhen Li2
1Key Laboratory of Artificial Organs and Computational Medicine in Zhejiang Province, Shulan International Medical College, Zhejiang Shuren University, Hangzhou 310015, P. R. China.
Journal of chemical information and modeling
|April 2, 2024
概括
MolProphet是一个用户友好的平台,利用人工智能 (AI) 进行早期的小分子药物发现. 它为目标预测,命中发现和领先优化提供了可访问的工具,为研究人员简化了复杂的AI应用程序.
科学领域:
- * 计算化学 计算化学
- * 化学信息学
- * * 药物发现
背景情况:
- *人工智能 (AI) 加快了药物发现,但通常需要专门的专业知识,并与数据集成作斗争.
- * 目前用于药物发现的AI工具通常是特定领域的,这给普通用户带来了挑战.
- *有限的可访问性阻碍了AI在早期药物发现中的广泛采用.
研究的目的:
- * 推出MolProphet,一个统一的,通用,人工智能驱动的平台,用于小分子药物发现.
- *为早期药物发现的各个阶段提供可访问和用户友好的功能.
- * 降低研究人员在药物设计中使用人工智能的入门障碍.
主要方法:
- *开发一个基于网络的平台,集成多个强大的AI模型.
- * 实现基于人工智能的目标口袋预测,打击发现,领先优化和复合准的功能.
- * 纳入分析工具,用于结果验证和药物相似性评估.
主要成果:
- *MolProphet提供了一套全面的工具套件,用于早期药物发现,可通过Web界面访问.
- * 该平台支持低成本,可合成和类似药物的分子的选,生成和优化.
- *来自工业和学术界的400多名用户已经为他们的研究采用了MolProphet.
结论:
- *MolProphet为人工智能辅助药物设计提供了强大而易用的解决方案.
- * 该平台为没有深度技术专业知识的研究人员民主化了AI在药物发现中的使用.
- *科学界可以使用MolProphet在https://www.molprophet.com/.
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