BMaps:一个基于碎片的药物设计和化合物结合评估的Web应用程序.
Daniel R Bryan1, John L Kulp1,2, Manoj K Mahapatra3
1Conifer Point Pharmaceuticals, 3805 Old Easton Road, Doylestown, Pennsylvania 18902, United States.
Journal of chemical information and modeling
|July 5, 2023
概括
现在可以通过BMaps网络应用程序访问基于片段的药物设计 (FBDD),简化了从蛋白质结合片段数据组装新药分子的过程. 这个工具通过为药物发现程序提供预先计算的数据和用户友好的接口来使FBDD民主化.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 结构生物学是结构生物学.
背景情况:
- 基于碎片的药物设计 (FBDD) 利用蛋白质碎片结合数据来创造新的治疗方法.
- 传统的FBDD方法依赖于复杂的模拟和设计工具,限制了更广泛的可访问性.
- 临床前药物计划从FBDD中受益,但由于资源需求,更广泛的采用受到阻碍.
研究的目的:
- 开发一个用户友好的Web应用程序,BMaps,以实现基于片段的药物设计的民主化.
- 为研究人员提供易于访问预先计算的碎片蛋白结合数据的全面存储库.
- 将传统的药物设计工具与FBDD集成到一个自动化平台中.
主要方法:
- 开发了BMaps网络应用程序,使用简化的用户界面.
- 创建了一个超过550个蛋白质的存储库,预先计算的碎片地图,可药物热点和水地图.
- 允许用户上传自己的蛋白质结构或使用来自蛋白质数据库和AlphaFold DB的蛋白质结构.
- 实现了算法,以搜索大型数据集的碎片在最佳方向,由无约束能量排名.
主要成果:
- BMaps为基于片段的药物设计提供了大量预先计算的数据集.
- 该应用程序简化了碎片的识别和选择,以改善药物亲和力和特性.
- BMaps将对接和能源最小化与FBDD集成到一个自动化的,可访问的Web界面中.
结论:
- BMaps显著降低了基于片段的药物设计的进入壁垒.
- 该网络应用程序使更广泛的研究社区能够利用FBDD进行药物发现.
- BMaps代表了一个独特的,自动化和用户友好的平台,用于推进FBDD.
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