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生物光学B1超高通量虚拟选系统在广的化学空间中发现了LRRK2干

Vlad Vinogradov¹, Kong T Nguyen¹, Simon Steshin¹

¹Optic Inc., 535 Market Street, San Francisco, California 94105, United States.

Journal of chemical information and modeling

|September 12, 2025

概括

生物B1是一个新的超高通量虚拟选系统. 它从数十亿个分子中快速识别出新型药物联体,为帕金森病药物发现显示了希望.

科学领域:

计算化学是一种计算化学.
药物发现药物发现
生物信息学是一种生物信息学.

背景情况:

药物目标的识别是具有挑战性的,因为巨大的化学空间.
现有的虚拟选方法与庞大的分子图书馆作斗争.
新型配体对于开发新疗法至关重要.

研究的目的:

介绍BIOPTIC B1,一个超高通量虚拟选系统.
评估BIOPTIC B1的性能与已建立的方法相比.
展示BIOPTIC B1在帕金森病药物发现中的潜在应用.

主要方法:

开发了BIOPTIC B1用于快速,大规模的基于连接体的虚拟查.
对七个不同的药物目标进行了回顾性分析.
针对富含白的重复激酶2 (LRRK2) 进行了前性查.

主要成果:

生物B1实现了与最先进的机器学习模型相提并论的性能.
成功识别了野生类型和突变LRRK2.2的新型配体.
从40亿个分子中发现了离合常数低至110nM的配体.

结论:

生物光学B1是一个强大的工具,用于在超大化学空间中识别命中.
在药物发现的虚拟查方面取得了重大进展.
简化了脚手架跳跃,加速了新药候选药物的识别.

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