NMR paper NMR techniques for characterization of ligand binding: utility for lead generation an

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[NMR paper] NMR techniques for characterization of ligand binding: utility for lead generation an

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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

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NOEs, other restraints:

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SAVES2 or SAVES4

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Backbone S2

Methyl S2

B-factor

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Shiftx2

Sparta+

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ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

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Shifty

Camcoil

Poulsen_rc_CS

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MAXOCC

Format conversion & validation:

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Protein disorder:

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08-21-2010, 04:03 PM

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NMR techniques for characterization of ligand binding: utility for lead generation an

NMR techniques for characterization of ligand binding: utility for lead generation and optimization in drug discovery.

Related Articles NMR techniques for characterization of ligand binding: utility for lead generation and optimization in drug discovery.

Biopolymers. 1999;51(3):221-43

Authors: Moore JM

Over the last ten years, nmr spectroscopy has evolved into an important discipline in drug discovery. Initially, nmr was most useful as a technique to provide structural information regarding protein drug targets and target-ligand interactions. More recently, it has been shown that nmr may be used as an alternative method for identification of small molecule ligands that bind to protein drug targets. High throughput implementation of these experiments to screen small molecule libraries may lead to identification of potent and novel lead compounds. In this review, we will use examples from our own research to illustrate how nmr experiments to characterize ligand binding may be used to both screen for novel compounds during the process of lead generation, as well as provide structural information useful for lead optimization during the latter stages of a discovery program.

PMID: 10516573 [PubMed - indexed for MEDLINE]

Source: PubMed

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