NMR paper NMR spectroscopy in drug discovery: tools for combinatorial chemistry, natural produc

		BioNMR > Educational resources > Journal club
[NMR paper] NMR spectroscopy in drug discovery: tools for combinatorial chemistry, natural produc

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

11-18-2010, 09:15 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,734

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

NMR spectroscopy in drug discovery: tools for combinatorial chemistry, natural produc

NMR spectroscopy in drug discovery: tools for combinatorial chemistry, natural products, and metabolism research.

Related Articles NMR spectroscopy in drug discovery: tools for combinatorial chemistry, natural products, and metabolism research.

Prog Drug Res. 2000;55:137-211

Authors: Keifer PA

NMR spectroscopy has enjoyed many advances recently, and the pace of development shows no signs of slowing. This article focuses on advances that have affected solution-state NMR. These advances fall into three general categories: new experimental techniques (new pulse sequence tools), improved hardware and more powerful software. These advances are allowing NMR to help solve important problems in the field of drug discovery. Their impact is widespread. NMR spectroscopy is now being used to determine protein structures, to monitor ligand-receptor binding, to study diffusion, to analyze mixtures using LC-NMR, to analyze solid-phase synthesis resins and to determine the structures of organic small molecules. NMR spectroscopy can provide both qualitative and quantitative information, and can be used in both routine analytical applications and demanding research applications. The applications described here can benefit numerous disciplines in drug discovery, including natural products research, synthetic medicinal chemistry, metabolism studies, drug production, quality control, rational drug design and combinatorial chemistry.

PMID: 11127963 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Researchers Look at Averting Drug Resistance - Drug Discovery & Development <img alt="" height="1" width="1" /> Researchers Look at Averting Drug Resistance Drug Discovery & Development Kern and her team studied the protein using nuclear magnetic resonance spectroscopy, adding a drug mimetic in order to learn how the structure EmrE was designed and how it functioned as it was transportingâ??moving the drug from the inside of the cell ... Researchers Look at Averting Drug Resistance - Drug Discovery & Development More...	nmrlearner	Online News	0	02-02-2012 09:43 PM
[NMR paper] NMR spectroscopy and protein structure determination: applications to drug discovery NMR spectroscopy and protein structure determination: applications to drug discovery and development. Related Articles NMR spectroscopy and protein structure determination: applications to drug discovery and development. Curr Pharm Biotechnol. 2005 Apr;6(2):105-20 Authors: Wishart D Recent technological advances in NMR methods and instrumentation are having a significant impact in structural biology. These innovations are also impacting pharmaceutical biotechnology as it is now possible to use NMR spectroscopy to rapidly characterize a growing...	nmrlearner	Journal club	0	11-25-2010 08:21 PM
[NMR paper] NMR spectroscopy tools for structure-aided drug design. NMR spectroscopy tools for structure-aided drug design. Related Articles NMR spectroscopy tools for structure-aided drug design. Angew Chem Int Ed Engl. 2004 Jan 3;43(3):290-300 Authors: Homans SW Biomolecular NMR spectroscopy has expanded dramatically in recent years and is now a powerful tool for the study of structure, dynamics, and interactions of biomolecules. Previous limitations with respect to molecular size are no longer a primary barrier, and systems as large as 900 kDa were recently studied. NMR spectroscopy is already...	nmrlearner	Journal club	0	11-24-2010 09:25 PM
[NMR paper] NMR in the acceleration of drug discovery. NMR in the acceleration of drug discovery. Related Articles NMR in the acceleration of drug discovery. Curr Opin Drug Discov Devel. 2001 Jul;4(4):479-92 Authors: Sem DS, Pellecchia M The field of NMR spectroscopy has grown beyond expectations from the first historic observation of nuclear magnetic resonance in 1946 by Bloch and Purcell, to the first generation of protein structures 20 years ago, to the present where NMR structures now represent 15 to 20% of those submitted to the Protein Data Bank (PDB). However, the applications of NMR go far...	nmrlearner	Journal club	0	11-19-2010 08:44 PM
[NMR paper] Applications of NMR in drug discovery. Applications of NMR in drug discovery. Related Articles Applications of NMR in drug discovery. Drug Discov Today. 2000 Jun;5(6):230-240 Authors: Roberts GC In the half-century since its discovery, nuclear magnetic resonance (NMR) has become the single most powerful form of spectroscopy in both chemistry and structural biology. The dramatic technical advances over the past 10-15 years, which continue apace, have markedly increased the range of applications for NMR in the study of protein-ligand interactions. These form the basis for its most...	nmrlearner	Journal club	0	11-18-2010 09:15 PM
[NMR paper] Flow NMR spectroscopy in drug discovery. Flow NMR spectroscopy in drug discovery. Related Articles Flow NMR spectroscopy in drug discovery. Curr Opin Drug Discov Devel. 2000 May;3(3):269-74 Authors: Stockman BJ Flow NMR spectroscopy techniques are becoming increasingly utilized in drug discovery and development. LC-NMR has become a routine method to resolve and identify mixture components. It has broad applications in natural products biochemistry, and drug metabolism and toxicology studies. The rapid throughput of direct-injection NMR of biofluids, combinatorial chemistry samples...	nmrlearner	Journal club	0	11-18-2010 09:15 PM
Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery. Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery. Related Articles Application of NMR Spectroscopy in Medicinal Chemistry and Drug Discovery. Curr Top Med Chem. 2010 Sep 2; Authors: Ohno A, Inomata K, Tochio H, Shirakawa M "In-cell nuclear magnetic resonance (NMR)" is a unique method for characterization of conformation, interaction and dynamics of proteins inside living cells at atomic level. Since the method was proposed by DÃ¶tch and co-workers in 2001 , its application had been limited to bacterial cells and...	nmrlearner	Journal club	0	09-03-2010 02:30 PM
[NMR paper] NMR screening in drug discovery. NMR screening in drug discovery. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles NMR screening in drug discovery. Curr Opin Biotechnol. 1999 Feb;10(1):54-8 Authors: Moore JM NMR methods in drug discovery have traditionally been used to obtain structural information for drug targets or target-ligand complexes. Recently, it has been shown that NMR may be used as an alternative approach for identification of ligands that bind to protein drug targets, shifting the emphasis...	nmrlearner	Journal club	0	08-21-2010 04:03 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