媒体 - 分子对接在家:将协作模拟转化为治疗解决方案
Giulio Vistoli1, Candida Manelfi2, Carmine Talarico2
1Dipartimento di Scienze Farmaceutiche, Università Degli Studi di Milano, Milano, Italy.
Expert opinion on drug discovery
|July 10, 2023
概括
媒体倡议使全球研究人员能够在药物发现的虚拟查模拟上进行合作. 这个平台将计算预测与人工智能结合起来,以识别有希望的化合物进行测试,加速科学突破.
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:
- 协作计算对全球研究工作至关重要,特别是在大流行期间.
- E4C联盟的MEDIATE倡议利用虚拟选和人工智能进行可靠的预测.
- 媒体促进科学合作,同时尽量减少身体互动.
研究的目的:
- 描述MEDIATE倡议的合作虚拟选.
- 为了标准化查,共享化合物库和蛋白质结构.
- 报告初步分析,证明MEDIATE在识别活性化合物的潜力.
主要方法:
- 基于结构的虚拟选适用于合作项目.
- 使用共享的化合物库和蛋白质结构进行标准化的虚拟选.
- 基于人工智能的共识方法来提高预测的稳定性.
主要成果:
- 初步分析显示,MEDIATE倡议的结果令人鼓舞.
- 该平台展示了通过协作努力识别活性化合物的能力.
- 通过结合多个模拟,MEDIATE提供了独立于方法的预测.
结论:
- 媒体倡议是合作虚拟选活动的可行原型.
- 该平台可以适应SARS-CoV-2以外的各种治疗领域.
- 与科学界分享生物学成果是该倡议的一个关键组成部分.
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