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Fragment-based Drug Discovery
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Automated Small-molecule Structure Verification
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On-the-fly Optimization of Pharma Chemical Processes
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Pharma QC Raw Materials Screening, and
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Pharma NMR Lab Connectivity
ASILOMAR, Calif.--(BUSINESS WIRE)--
At the 56th Experimental Nuclear Magnetic Resonance Conference (www.enc-conference.org),
Bruker is showcasing several innovative drug discovery, drug development
and process control solutions for small molecule NMR characterization in
the pharmaceutical industry.
Fragment-based Drug Discovery (FBDD) Screening and Lead Optimization: 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 provides dedicated hardware and software for these FBDD
applications: The SampleJetTM
high capacity sample changer with cooled sample storage keeps the
delicate biomolecular samples from degrading, while at the same time
providing maximum throughput. The QCI-F
CryoProbeTM is a fully versatile,
highly sensitive triple resonance probe with additional fluorine
capacity, enabling both, traditional proton- and novel 19F-
detected FBDD capabilities. The CMC-q
software ensures the integrity and correct concentrations of the
fragment libraries. All these latest NMR tools together allow FBDD-by-NMR
screens and lead optimization to be performed in a routine and partially
automated manner.
Rapid, Automated Structure Verification Solution FUSION-SV™:
This new integrated solution for structure verification allows users
to easily combine high-resolution accurate-mass (HRAM) mass spectrometry
(MS), and complementary Nuclear Magnetic Resonance (NMR) data. FUSION-SV
provides significantly increased specificity, robustness and throughput
for rapid, automated small molecule structure verification. FUSION-SV
is designed for the workflow of medicinal and synthetic chemists in
pharma, chemical industry or in academia.
The proprietary algorithms which deliver this improved performance have
been built into the FUSION-SV streamlined workflow and
user-friendly interface. The medicinal chemist is guided straight to
meaningful results with minimal interaction and without the requirement
for expert knowledge of the underlying techniques. In addition to
HRAM-MS and high-fidelity isotope ratio data analysis to determine an
unambiguous molecular sum formula, using a Bruker Compact
bench-top ESI-QTOF system, FUSION-SV 1.0
automatically analyzes 1D 1H and HSQC 400 MHz NMR data. The
most advanced solution FUSION-SV 1.1 also requires a
high-sensitivity CryoProbe™
Prodigy at 400 MHz (or higher) to add
the fast acquisition of HMBC and 13C NMR data to the
automated structure verification analysis. The FUSION-SV
database offers network access to the spectroscopic data, enabling
collaborating scientists to share results and projects.
Process Optimization with InsightMR™: This new solution 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® for seamless integration
with Bruker systems. InsightMR’s
user friendly interface allows both expert and non-expert users to set
up, monitor and adjust key parameters. As a result, it is an excellent
solution for industrial and academic scientists studying and optimizing
organic reactions. InsightMR has already proven successful
with the first installation at Pfizer in Connecticut, USA, where it has
been used to apply NMR to on-line reaction monitoring to solve real
chemical questions within the drug development pipeline.
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, Assure-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.
Whether the required analysis is for metabolomics, dietary supplements,
reference standards, APIs, polymers, or raw materials, this customizable
solution provides summaries of the sample composition and classification
results in automation. Designed for compatibility with both research and
GMP environments, Assure-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 new LabToGo app for the
iPad. Powered by the ability of TopSpin™ 3.5 to interface
with cloud storage services of the user’s choice, uploaded data can be
examined and visualized remotely. Additionally, the status of
spectrometer automation jobs can be synced to the 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 Applications Development for
the Bruker BioSpin MRS division. “NMR is a robust, cost-effective,
highly quantitative and information-rich analytical tool, and with these
new solutions its utility for small molecule pharma applications has
been greatly enhanced.”
About Bruker Corporation
For over 50 years, Bruker has enabled scientists to make breakthrough
discoveries and develop new applications that improve the quality of
human life. Bruker’s high-performance scientific research instruments
and high-value analytical solutions enable scientists to explore life
and materials at molecular, cellular and microscopic levels.
In close cooperation with our customers, Bruker is enabling innovation,
productivity and customer success in life science molecular research, in
applied and pharma applications, in microscopy, nano-analysis and
industrial applications, as well as in cell biology, preclinical
imaging, clinical research, microbiology and molecular diagnostics. For
more information, please visit: www.bruker.com
For more information on Bruker at ENC 2015, please visit www.bruker.com/enc
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Source: Bruker Corporation