NMR paper Integration of NMR and high-throughput screening.

		BioNMR > Educational resources > Journal club
[NMR paper] Integration of NMR and high-throughput screening.

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

11-24-2010, 08:58 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,732

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Integration of NMR and high-throughput screening.

Integration of NMR and high-throughput screening.

Related Articles Integration of NMR and high-throughput screening.

Comb Chem High Throughput Screen. 2002 Dec;5(8):613-21

Authors: Hajduk PJ, Burns DJ

NMR-based screening has become a powerful method for the identification and analysis of low-molecular weight organic compounds that bind to protein targets and can be utilized in drug discovery programs. In particular, heteronuclear NMR-based screening can yield information about both the affinity and binding location of potential lead compounds. In addition, heteronuclear NMR-based screening has wide applications in complementing and facilitating conventional high-throughout screening programs. This article will describe several strategies for the integration of NMR-based screening and high-throughput screening. The marriage of these two techniques promises to be of tremendous benefit in the triage of hits that come from HTS, and can aid the medicinal chemist in the identification of quality leads that have high potential for further optimization.

PMID: 12470258 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] High-throughput 3D structural homology detection via NMR resonance assignment. High-throughput 3D structural homology detection via NMR resonance assignment. Related Articles High-throughput 3D structural homology detection via NMR resonance assignment. Proc IEEE Comput Syst Bioinform Conf. 2004;:278-89 Authors: Langmead CJ, Donald BR One goal of the structural genomics initiative is the identification of new protein folds. Sequence-based structural homology prediction methods are an important means for prioritizing unknown proteins for structure determination. However, an important challenge remains: two highly...	nmrlearner	Journal club	0	11-24-2010 09:25 PM
[NMR paper] High-throughput screening of structural proteomics targets using NMR. High-throughput screening of structural proteomics targets using NMR. Related Articles High-throughput screening of structural proteomics targets using NMR. FEBS Lett. 2003 Sep 25;552(2-3):207-13 Authors: Galvão-Botton LM, Katsuyama AM, Guzzo CR, Almeida FC, Farah CS, Valente AP We applied a high-throughput strategy for the screening of targets for structural proteomics of Xanthomonas axonopodis pv citri. This strategy is based on the rapid (1)H-(15)N HSQC NMR analysis of bacterial lysates containing selectively (15)N-labelled heterologous...	nmrlearner	Journal club	0	11-24-2010 09:16 PM
[NMR paper] Fluorine-NMR experiments for high-throughput screening: theoretical aspects, practica Fluorine-NMR experiments for high-throughput screening: theoretical aspects, practical considerations, and range of applicability. Related Articles Fluorine-NMR experiments for high-throughput screening: theoretical aspects, practical considerations, and range of applicability. J Am Chem Soc. 2003 Jun 25;125(25):7696-703 Authors: Dalvit C, Fagerness PE, Hadden DT, Sarver RW, Stockman BJ Competition ligand-based NMR screening experiments have recently been introduced to overcome most of the problems associated with traditional ligand-based NMR...	nmrlearner	Journal club	0	11-24-2010 09:01 PM
[NMR paper] NMR analysis of in vitro-synthesized proteins without purification: a high-throughput NMR analysis of in vitro-synthesized proteins without purification: a high-throughput approach. Related Articles NMR analysis of in vitro-synthesized proteins without purification: a high-throughput approach. FEBS Lett. 2002 Jul 31;524(1-3):159-62 Authors: Guignard L, Ozawa K, Pursglove SE, Otting G, Dixon NE A cell-free protein expression system was established that provides protein samples of adequate concentration and purity for direct NMR analysis. The Escherichia coli peptidyl-prolyl cis-trans isomerase PpiB was expressed in this system...	nmrlearner	Journal club	0	11-24-2010 08:58 PM
[NMR paper] Reduced-dimensionality NMR spectroscopy for high-throughput protein resonance assignm Reduced-dimensionality NMR spectroscopy for high-throughput protein resonance assignment. Related Articles Reduced-dimensionality NMR spectroscopy for high-throughput protein resonance assignment. Proc Natl Acad Sci U S A. 2002 Jun 11;99(12):8009-14 Authors: Szyperski T, Yeh DC, Sukumaran DK, Moseley HN, Montelione GT A suite of reduced-dimensionality (13)C,(15)N,(1)H-triple-resonance NMR experiments is presented for rapid and complete protein resonance assignment. Even when using short measurement times, these experiments allow one to retain...	nmrlearner	Journal club	0	11-24-2010 08:49 PM
[NMR paper] An efficient high-throughput resonance assignment procedure for structural genomics a An efficient high-throughput resonance assignment procedure for structural genomics and protein folding research by NMR. Related Articles An efficient high-throughput resonance assignment procedure for structural genomics and protein folding research by NMR. Biochemistry. 2001 Dec 11;40(49):14727-35 Authors: Bhavesh NS, Panchal SC, Hosur RV Sequence specific resonance assignment is the primary requirement for all investigations of proteins by NMR methods. In the present postgenomic era where structural genomics and protein folding have...	nmrlearner	Journal club	0	11-19-2010 08:44 PM
[NMR paper] An approach for high-throughput structure determination of proteins by NMR spectrosco An approach for high-throughput structure determination of proteins by NMR spectroscopy. Related Articles An approach for high-throughput structure determination of proteins by NMR spectroscopy. J Biomol NMR. 2000 Nov;18(3):229-38 Authors: Medek A, Olejniczak ET, Meadows RP, Fesik SW An approach is described for rapidly determining protein structures by NMR that utilizes proteins containing 13C-methyl labeled Val, Leu, and Ile (delta1) and protonated Phe and Tyr in a deuterated background. Using this strategy, the key NOEs that define the...	nmrlearner	Journal club	0	11-19-2010 08:29 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off