- Fragment-based Drug Discovery
- Automated Small-molecule Structure Verification
- On-the-fly Optimization of Pharma Chemical Processes
- Pharma QC Raw Materials Screening, and
- Pharma NMR Lab Connectivity
ASILOMAR, Calif.--(BUSINESS WIRE)-- At the 56th
Experimental Nuclear Magnetic Resonance Conference(www.enc-conference.org),
Bruker在制药工业中展示了对小分子NMR表征的若干创新药物发现，药物开发和过程控制解决方案。
基于片段的药物发现（FBDD）筛选和铅优化：In recent years, FBDD has emerged as an alternative to traditional high throughput screening. The fragment libraries are characterized by the small size of the compounds and a smaller number of candidate molecules. This helps researchers to identify those that may have initial weak-medium affinities for binding to the desired protein targets, and then optimizing these leads iteratively to obtain medium-strong binding affinities. At each stage, fragment-protein interactions are detected by highly sensitive NMR spectroscopy.
Bruker为这些FBDD应用提供专用硬件和软件：样品jet.TMhigh capacity sample changer with cooled sample storage keeps the delicate biomolecular samples from degrading, while at the same time providing maximum throughput. TheQCI-F冷冻探针TMis a fully versatile, highly sensitive triple resonance probe with additional fluorine capacity, enabling both, traditional proton- and novel19F- detected FBDD capabilities. TheCMC-q软件可确保分段库的完整性和正确浓度。所有这些最新的NMR工具一起允许FBDD-by-NMR屏幕和铅优化以常规和部分自动化的方式执行。
快速，自动化结构验证解决方案Fusion-Sv.™:This new integrated solution for structure verification allows users to easily combine high-resolution accurate-mass (
HRAM）质谱法（MS）和互补的核磁共振（NMR）数据。Fusion-Sv.为快速，自动化的小分子结构验证提供显着提高的特异性，鲁棒性和吞吐量。Fusion-Sv.专为制药，化学工业或学术界的药用和合成化学家的工作流程而设计。
The proprietary algorithms which deliver this improved performance have been built into theFusion-Sv.简化的工作流和用户友好的界面。药用化学家直接与最小的相互作用和不需要潜在技术的知识的要求，直接导致有意义的结果。除了HRAM-MS和高保真同位素比率数据分析外，还使用A确定明确的分子总和公式
Bruker袖珍的bench-top ESI-QTOF system,Fusion-Sv.1.0automatically analyzes 1D1H和HSQC 400 MHz NMR数据。最先进的解决方案Fusion-SV 1.1还需要高度灵敏度CryoProbe™Prodigyat 400 MHz (or higher) to add the fast acquisition of HMBC and13C NMR data to the automated structure verification analysis. TheFusion-Sv.database offers network access to the spectroscopic data, enabling collaborating scientists to share results and projects.
使用InsightMR™进行处理优化：这个新年代olution for on-the-fly NMR analysis of chemical processes enables the adjustment of process parameters based on real-time data analysis. InsightMR is built on Bruker’s NMR software TopSpin®无缝集成
Brukersystems.Insightmr.用户友好的界面允许专家和非专家用户设置，监控和调整关键参数。因此，它是工业和学术科学家研究和优化有机反应的优秀解决方案。必威东盟体育Insightmr.在PFizer中的第一次安装方面已经成功了
康涅狄格州，美国，它已被用于将NMR应用于在线反应监测，以解决药物开发管道内的实际化学质疑。
Pharma QC and Screening with AssureNMR™:A customizable solution for evaluation of diverse materials using NMR. Built on the strengths of NMR for determining compound identity and quantification, and the highly reproducible nature of NMR,Asure-NMR.screens materials in full automation from acquisition to report. Integration with the spectrometer through system suitability verification and cross-checks before the sample leaves the acquisition queue assures that highest quality spectra are obtained before the data is analyzed and assists in making sure the SOPs are followed.
无论是所需的分析是用于代谢组科，膳食补充剂，参考标准，API，聚合物还是原料，这种可定制的解决方案都提供了样品组成和自动化分类的摘要。必威手机客户端旨在与研究和GMP环境兼容，Asure-NMR.provides rapid detailed sample analysis for research studies, product assessment and quality control.
Labtogo.:Access your data and view your spectrometer status anytime and anywhere with the newLabtogo.app for the iPad. Powered by the ability ofTopSpin™3.5要与用户选择的云存储服务接口，可以远程检查和可视化上传的数据。betway手机客户端下载此外，谱仪自动化作业的状态可以同步到Labtogo.app and automatic notifications can be sent for finished tasks.
“Bruker now offers a suite of innovative NMR pharma tools, designed for next-generation drug discovery approaches and more efficient lead optimization, for increased productivity and for higher quality,” commented Dr.
Till Kuehn, Head of
Pharma应用程序开发对于Bruker Biospin Mrs师。“NMR是一种强大，经济效益，高度定量和信息丰富的分析工具，并具有这些新的解决方案，其用于小分子Pharma应用的实用性得到了大大提高。”
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