Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery (Q35181268)

7 August 2017

Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery (English)

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7 August 2017

6

Andreas C Joerger

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7 August 2017

Andreas Lange

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Rainer Wilcken

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Rainer Wilcken

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Frank M. Boeckler

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Frank M Boeckler

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author name string

Markus O Zimmermann

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7 August 2017

Markus B Cieslik

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7 August 2017

Thomas E Exner

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7 August 2017

Pierre Koch

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7 August 2017

1 April 2014

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Future Medicinal Chemistry

7 August 2017

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7 August 2017

6

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7 August 2017

6

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7 August 2017

617-639

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Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

7 August 2017

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An overview of halogen bonding

21 January 2018

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Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

21 January 2018

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Halogen bonding and other σ-hole interactions: a perspective

21 January 2018

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Halogen bonding based recognition processes: a world parallel to hydrogen bonding

21 January 2018

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Halogen bonding in supramolecular chemistry

21 January 2018

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Halogen bonding: a paradigm in supramolecular chemistry

21 January 2018

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Effect of sequence on the conformation of DNA holliday junctions

21 January 2018

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Halogen bonds in biological molecules

21 January 2018

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Directing macromolecular conformation through halogen bonds

21 January 2018

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Halogen bonds as orthogonal molecular interactions to hydrogen bonds.

21 January 2018

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Principles and applications of halogen bonding in medicinal chemistry and chemical biology

21 January 2018

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Halogen bonding--a novel interaction for rational drug design?

21 January 2018

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Halogen bonding in halocarbon-protein complexes: a structural survey.

21 January 2018

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Systematic investigation of halogen bonding in protein-ligand interactions

21 January 2018

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Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors

21 January 2018

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Halogen atoms in the modern medicinal chemistry: hints for the drug design.

21 January 2018

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Expansion of the sigma-hole concept

21 January 2018

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A graphics program for the analysis and display of molecular dynamics trajectories

21 January 2018

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Halogen Bonds: Benchmarks and Theoretical Analysis.

21 January 2018

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Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

21 January 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

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Using halogen bonds to address the protein backbone: a systematic evaluation

21 January 2018

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Targeting histidine side chains in molecular design through nitrogen-halogen bonds.

21 January 2018

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

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Polarization-induced σ-holes and hydrogen bonding.

21 January 2018

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Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.

21 January 2018

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Modulation of aldose reductase inhibition by halogen bond tuning

21 January 2018

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Halogen bonds form the basis for selective P-TEFb inhibition by DRB

21 January 2018

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Small-Molecule Ligands of Methyl-Lysine Binding Proteins

21 January 2018

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Structure of a small-molecule inhibitor of a DNA polymerase sliding clamp

21 January 2018

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Enhanced FTase activity achieved via piperazine interaction with catalytic zinc

21 January 2018

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Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding

21 January 2018

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Crystallographic analysis reveals the structural basis of the high-affinity binding of iophenoxic acid to human serum albumin

21 January 2018

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Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit

21 January 2018

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Identification and mechanism of ABA receptor antagonism

21 January 2018

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Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064

21 January 2018

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Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants

21 January 2018

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Axial ligand complexes of the Rhodnius nitrophorins: reduction potentials, binding constants, EPR spectra, and structures of the 4-iodopyrazole and imidazole complexes of NP4

21 January 2018

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Structural basis for AMPA receptor activation and ligand selectivity: crystal structures of five agonist complexes with the GluR2 ligand-binding core

21 January 2018

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Structure based drug design of crizotinib (PF-02341066), a potent and selective dual inhibitor of mesenchymal-epithelial transition factor (c-MET) kinase and anaplastic lymphoma kinase (ALK)

21 January 2018

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Discovery of the novel antithrombotic agent 5-chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939): an oral, direct factor Xa inhibitor

21 January 2018

1 reference

More than a simple lipophilic contact: a detailed thermodynamic analysis of nonbasic residues in the s1 pocket of thrombin.

21 January 2018

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3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions

21 January 2018

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Evidence for C-Cl/C-Br...pi interactions as an important contribution to protein-ligand binding affinity.

21 January 2018

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Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor

21 January 2018

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Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity

21 January 2018

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Tri- and tetrasubstituted pyrazole derivates: regioisomerism switches activity from p38MAP kinase to important cancer kinases.

21 January 2018

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Halogen bonding at the ATP binding site of protein kinases: preferred geometry and topology of ligand binding

21 January 2018

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Specific CLK Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing

21 January 2018

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Kinase inhibition that hinges on halogen bonds

21 January 2018

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7,8-Dichloro-1-oxo-β-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes

21 January 2018

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Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents

21 January 2018

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Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

21 January 2018

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Design, synthesis, and biological evaluation of 1-[(2-benzyloxyl/alkoxyl)methyl]-5-halo-6-aryluracils as potent HIV-1 non-nucleoside reverse transcriptase inhibitors with an improved drug resistance profile

21 January 2018

1 reference

Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design

21 January 2018

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Intersubunit Bridge Formation Governs Agonist Efficacy at Nicotinic Acetylcholine 4 2 Receptors: UNIQUE ROLE OF HALOGEN BONDING REVEALED

21 January 2018

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New mutations in the mycobacterial ATP synthase: new insights into the binding of the diarylquinoline TMC207 to the ATP synthase C-ring structure

21 January 2018

1 reference

Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design

21 January 2018

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Pyrido[2,3-d]pyrimidines: discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors

21 January 2018

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Fragment-based lead discovery

21 January 2018

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On the attribution and additivity of binding energies

21 January 2018

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

21 January 2018

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Functionality maps of binding sites: a multiple copy simultaneous search method

21 January 2018

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Enzyme crystal structure in a neat organic solvent

21 January 2018

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Locating and characterizing binding sites on proteins

21 January 2018

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Experimental and computational mapping of the binding surface of a crystalline protein

21 January 2018

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HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

21 January 2018

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CAVEAT: a program to facilitate the design of organic molecules

21 January 2018

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Discovering high-affinity ligands for proteins: SAR by NMR

21 January 2018

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Fragment-based lead discovery: leads by design

21 January 2018

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Recent progress in fragment-based lead discovery

21 January 2018

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Fragment-based lead discovery grows up.

21 January 2018

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Molecular complexity and fragment-based drug discovery: ten years on.

21 January 2018

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Impact of high-throughput screening in biomedical research

21 January 2018

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Design, synthesis and selection of DNA-encoded small-molecule libraries

21 January 2018

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Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma

21 January 2018

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From fragment to clinical candidate--a historical perspective.

21 January 2018

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Drugs for bad bugs: confronting the challenges of antibacterial discovery

21 January 2018

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A ‘Rule of Three’ for fragment-based lead discovery?

21 January 2018

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Experiences in fragment-based drug discovery

21 January 2018

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Molecular complexity and its impact on the probability of finding leads for drug discovery

21 January 2018

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The maximal affinity of ligands

21 January 2018

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Ligand efficiency: a useful metric for lead selection

21 January 2018

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Discovering novel ligands for macromolecules using X-ray crystallographic screening

21 January 2018

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High-throughput crystallography for lead discovery in drug design.

21 January 2018

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The genesis of high-throughput structure-based drug discovery using protein crystallography

21 January 2018

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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

21 January 2018

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Small molecule induced reactivation of mutant p53 in cancer cells

21 January 2018

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21 January 2018

NMR in drug discovery

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Practical aspects of NMR-based fragment screening

21 January 2018

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Fragment-based drug discovery using NMR spectroscopy

21 January 2018

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Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

21 January 2018

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SPR-based fragment screening: advantages and applications

21 January 2018

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Fragment library screening and lead characterization using SPR biosensors

21 January 2018

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Fragment screening by surface plasmon resonance

21 January 2018

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Chemical screening methods to identify ligands that promote protein stability, protein crystallization, and structure determination

21 January 2018

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The use of differential scanning fluorimetry to detect ligand interactions that promote protein stability

21 January 2018

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Toward the rational design of p53-stabilizing drugs: probing the surface of the oncogenic Y220C mutant

21 January 2018

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The rise of fragment-based drug discovery

21 January 2018

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Fragment-Based Drug Discovery

21 January 2018

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Combining NMR and X-ray crystallography in fragment-based drug discovery: discovery of highly potent and selective BACE-1 inhibitors

21 January 2018

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Combining biophysical screening and X-ray crystallography for fragment-based drug discovery

21 January 2018

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Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?

21 January 2018

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Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17.

21 January 2018

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The influence of drug-like concepts on decision-making in medicinal chemistry

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

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The 'rule of three' for fragment-based drug discovery: where are we now?

21 January 2018

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Fragment-based lead discovery using X-ray crystallography.

21 January 2018

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Natural-product-derived fragments for fragment-based ligand discovery

21 January 2018

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Route to three-dimensional fragments using diversity-oriented synthesis

21 January 2018

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Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine

21 January 2018

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Fragment based drug discovery: practical implementation based on ¹⁹F NMR spectroscopy

21 January 2018

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The magic triangle goes MAD: experimental phasing with a bromine derivative

21 January 2018

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A magic triangle for experimental phasing of macromolecules

21 January 2018

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Fragment screening and HIV therapeutics

21 January 2018

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Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease

21 January 2018

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Recent advances in the cross-coupling reactions of organoboron derivatives with organic electrophiles, 1995–1998

21 January 2018

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Palladium-Catalyzed Cross-Coupling Reactions of Organoboron Compounds

21 January 2018

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Selective carbon-carbon bond formation via transition metal catalysis. 3. A highly selective synthesis of unsymmetrical biaryls and diarylmethanes by the nickel- or palladium-catalyzed reaction of aryl- and benzylzinc derivatives with aryl halides

21 January 2018

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Highly general stereo-, regio-, and chemo-selective synthesis of terminal and internal conjugated enynes by the Pd-catalysed reaction of alkynylzinc reagents with alkenyl halides

21 January 2018

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The Palladium-Catalyzed Cross-Coupling Reactions of Organotin Reagents with Organic Electrophiles[New Synthetic Methods(58)]

21 January 2018

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Synthetic studies via the cross-coupling reaction of organoboron derivatives with organic halides

21 January 2018

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The Sonogashira reaction: a booming methodology in synthetic organic chemistry.

21 January 2018

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Efficient Stille cross-coupling reaction catalyzed by the Pd(OAc)2/Dabco catalytic system

21 January 2018

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Rational Development of Practical Catalysts for Aromatic Carbon−Nitrogen Bond Formation

21 January 2018

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Significantly improved method for the pd-catalyzed coupling of phenols with aryl halides: understanding ligand effects.

21 January 2018

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Palladium-catalyzed coupling reactions of aryl chlorides

21 January 2018

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Structural biology of the tumor suppressor p53.

21 January 2018

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Structure-function-rescue: the diverse nature of common p53 cancer mutants

21 January 2018

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Quantitative analysis of residual folding and DNA binding in mutant p53 core domain: definition of mutant states for rescue in cancer therapy

21 January 2018

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Human tumor-derived p53 proteins exhibit binding site selectivity and temperature sensitivity for transactivation in a yeast-based assay.

21 January 2018

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Structural basis for understanding oncogenic p53 mutations and designing rescue drugs

21 January 2018

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Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

21 January 2018

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Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

21 January 2018

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Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

21 January 2018

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The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

21 January 2018

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Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

21 January 2018

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Definition of the halogen bond (IUPAC Recommendations 2013)

21 January 2018

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20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC-REC-12-05-10

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1 reference

31 May 2024

https://opencitations.net/index/api/v1/citations/10.3891/ACTA.CHEM.SCAND.08-0873

Identifiers

DOI

10.4155/FMC.14.20

1 reference

7 August 2017

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