NMR in target driven drug discovery: why not?

		BioNMR > Educational resources > Journal club
NMR in target driven drug discovery: why not?

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

09-13-2020, 09:18 AM

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

NMR in target driven drug discovery: why not?

NMR in target driven drug discovery: why not?

Abstract

No matter the source of compounds, drug discovery campaigns focused directly on the target are entirely dependent on a consistent stream of reliable data that reports on how a putative ligand interacts with the protein of interest. The data will derive from many sources including enzyme assays and many types of biophysical binding assays such as TR-FRET, SPR, thermophoresis and many others. Each method has its strengths and weaknesses, but none is as information rich and broadly applicable as NMR. Here we provide a number of examples of the utility of NMR for enabling and providing ongoing support for the early pre-clinical phase of small molecule drug discovery efforts. The examples have been selected for their usefulness in a commercial setting, with full understanding of the need for speed, cost-effectiveness and ease of implementation.

Source: Journal of Biomolecular NMR

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Structure of A2aAR protein holds clues for better drug design - Drug Target Review Structure of A2aAR protein holds clues for better drug design - Drug Target Review Structure of A2aAR protein holds clues for better drug design Drug Target ReviewScientists have investigated a key protein used in drug design and discovered dynamic structural features that may lead to new ways to target diseases… Read here	nmrlearner	Online News	0	01-07-2019 05:49 AM
[ASAP] Target Engagement and Binding Mode of an Antituberculosis Drug to Its Bacterial Target Deciphered in Whole Living Cells by NMR Target Engagement and Binding Mode of an Antituberculosis Drug to Its Bacterial Target Deciphered in Whole Living Cells by NMR https://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/acs.biochem.8b00975/20190103/images/medium/bi-2018-00975t_0006.gif Biochemistry DOI: 10.1021/acs.biochem.8b00975 http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/bichaw/~4/J0ajkYKpz7s More...	nmrlearner	Journal club	0	01-07-2019 05:49 AM
New Structure of Key Protein Holds Clues for Better Drug Design - Drug Discovery & Development New Structure of Key Protein Holds Clues for Better Drug Design - Drug Discovery & Development http://www.bionmr.com//t2.gstatic.com/images?q=tbn:ANd9GcT1kdPCywa7_Peq_DtD9fXkY5_dRiMlMMPRdla0PAYYKE305o8lGDypaVvzHU62rj3Xid-pncET Drug Discovery & Development <img alt="" height="1" width="1"> New Structure of Key Protein Holds Clues for Better Drug Design Drug Discovery & Development To solve this problem, the researchers used a technique called nuclear magnetic resonance (NMR) spectroscopy, which creates strong magnetic fields to locate the positions of probes in a sample. WÃ¼thrich is a...	nmrlearner	Online News	0	01-29-2018 01:57 PM
Structure of A2aAR protein holds clues for better drug design - Drug Target Review Structure of A2aAR protein holds clues for better drug design - Drug Target Review http://www.bionmr.com//t2.gstatic.com/images?q=tbn:ANd9GcRuETgJqnTh9Wp0m-45aeSW9Z-4wIp2p4ir8B09tY9y94P37ZaDQjmpewnDAZL0FvfSlK2aEsU Drug Target Review <img alt="" height="1" width="1"> Structure of A2aAR protein holds clues for better drug design Drug Target Review A2aAR protein holds clues for better drug design. Scientists have investigated a key protein used in drug design and discovered dynamic structural features that may lead to new ways to target diseases. and more »	nmrlearner	Online News	0	01-03-2018 08:43 AM
[NMR paper] Solution NMR Spectroscopy in Target-Based Drug Discovery. Solution NMR Spectroscopy in Target-Based Drug Discovery. Related Articles Solution NMR Spectroscopy in Target-Based Drug Discovery. Molecules. 2017 Aug 23;22(9): Authors: Li Y, Kang C Abstract Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important...	nmrlearner	Journal club	0	08-25-2017 04:11 AM
New Protein Evolution Insight Could Improve Drug Design - Drug Discovery & Development <img alt="" height="1" width="1" /> New Protein Evolution Insight Could Improve Drug Design Drug Discovery & Development The team used a variety of techniques to characterize the two versions of the enzyme, including X-ray crystallography and nuclear magnetic resonance, analyses of DHFR amino-acid sequences and evaluations of the enzyme's functionality in cells and in ... and more » New Protein Evolution Insight Could Improve Drug Design - Drug Discovery & Development More...	nmrlearner	Online News	0	10-01-2013 09:43 AM
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-driven discovery of benzoylanthranilic acid inhibitors of far upstream element bi NMR-driven discovery of benzoylanthranilic acid inhibitors of far upstream element binding protein binding to the human oncogene c-myc promoter. Related Articles NMR-driven discovery of benzoylanthranilic acid inhibitors of far upstream element binding protein binding to the human oncogene c-myc promoter. J Med Chem. 2004 Sep 23;47(20):4851-7 Authors: Huth JR, Yu L, Collins I, Mack J, Mendoza R, Isaac B, Braddock DT, Muchmore SW, Comess KM, Fesik SW, Clore GM, Levens D, Hajduk PJ Reversal of aberrant gene expression that is induced by the...	nmrlearner	Journal club	0	11-24-2010 10:01 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