(Q36078186)

12 August 2017

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title

Twenty years on: the impact of fragments on drug discovery (English)

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12 August 2017

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2

Stephen W Fesik

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12 August 2017

Daniel A Erlanson

1

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12 August 2017

Roderick E Hubbard

series ordinal

3

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12 August 2017

Wolfgang Jahnke

series ordinal

4

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12 August 2017

Harren Jhoti

series ordinal

5

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12 August 2017

publication date

15 July 2016

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Nature Reviews Drug Discovery

12 August 2017

published in

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12 August 2017

volume

15

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12 August 2017

issue

9

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12 August 2017

page(s)

605-619

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Impact of high-throughput screening in biomedical research

12 August 2017

cites work

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Expanding medicinal chemistry space

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A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

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An Aggregation Advisor for Ligand Discovery.

21 January 2018

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The art and practice of structure-based drug design: A molecular modeling perspective

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

21 January 2018

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

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

The influence of the 'organizational factor' on compound quality in drug discovery

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

On the attribution and additivity of binding energies

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovering high-affinity ligands for proteins: SAR by NMR

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment-based drug discovery using NMR spectroscopy

21 January 2018

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

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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Efficient exploration of chemical space by fragment-based screening

21 January 2018

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Privileged molecules for protein binding identified from NMR-based screening

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of Potent Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods and Structure-Based Design

21 January 2018

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Learning from our mistakes: the 'unknown knowns' in fragment screening

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

NMR-based quality control approach for the identification of false positives and false negatives in high throughput screening.

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Observations on screening-based research and some concerning trends in the literature

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Chemistry: Chemical con artists foil drug discovery

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

High-throughput assays for promiscuous inhibitors.

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment-based hit identification: thinking in 3D.

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of Leukotriene A4 Hydrolase Inhibitors Using Metabolomics Biased Fragment Crystallography †

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design and generation of highly diverse fluorinated fragment libraries and their efficient screening with improved (19) F NMR methodology

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

A novel class of oral direct renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Practical aspects of NMR-based fragment screening

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Ligand-Orientation Based Fragment Selection in STD NMR Screening

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fluorine-NMR experiments for high-throughput screening: theoretical aspects, practical considerations, and range of applicability.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

From experimental design to validated hits a comprehensive walk-through of fragment lead identification using surface plasmon resonance

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Integrating surface plasmon resonance biosensor-based interaction kinetic analyses into the lead discovery and optimization process.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment-based screening using X-ray crystallography and NMR spectroscopy

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Monoacidic Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment-based lead discovery using X-ray crystallography.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

A binding hotspot in Trypanosoma cruzi histidyl-tRNA synthetase revealed by fragment-based crystallographic cocktail screens

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

A three-stage biophysical screening cascade for fragment-based drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Molecular interaction studies using microscale thermophoresis

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment screening by weak affinity chromatography: comparison with established techniques for screening against HSP90.

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Detection of secondary binding sites in proteins using fragment screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Experiences in fragment-based drug discovery

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Ligand efficiency: a useful metric for lead selection

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

The role of ligand efficiency metrics in drug discovery.

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Selectivity of kinase inhibitor fragments

21 January 2018

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https://api.crossref.org/works/10.1038%2FNRD.2016.109

Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Rapid experimental SAD phasing and hot-spot identification with halogenated fragments

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Ligand deconstruction: Why some fragment binding positions are conserved and others are not

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Tailoring small molecules for an allosteric site on procaspase-6

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Druggability indices for protein targets derived from NMR-based screening data

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Lessons for fragment library design: analysis of output from multiple screening campaigns

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Entropic contribution to the linking coefficient in fragment based drug design: a case study

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Compound Design by Fragment-Linking

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Antibacterial alkoxybenzamide inhibitors of the essential bacterial cell division protein FtsZ.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Vemurafenib: the first drug approved for BRAF-mutant cancer

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an orally bioavailable, potent inhibitor of Akt kinases

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Identification of 4-(4-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as selective inhibitors of protein kinase B through fragment elaboration

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Small and colorful stones make beautiful mosaics: fragment-based chemogenomics

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Crystal structure of the human beta2 adrenergic G-protein-coupled receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Structure of a beta1-adrenergic G-protein-coupled receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Biophysical Fragment Screening of the β 1 -Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

High concentration electrophysiology-based fragment screen: discovery of novel acid-sensing ion channel 3 (ASIC3) inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Cell-based and virtual fragment screening for adrenergic α2C receptor agonists.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

An inhibitor of Bcl-2 family proteins induces regression of solid tumours

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of tricyclic indoles that potently inhibit Mcl-1 using fragment-based methods and structure-based design

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Small molecule binding sites on the Ras:SOS complex can be exploited for inhibition of Ras activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of selective small-molecule activators of a bacterial glycoside hydrolase

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Integrating biophysics with HTS-driven drug discovery projects

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Picking up the pieces with FBDD or FADD: invest early for future success

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of potent, selective chymase inhibitors via fragment linking strategies

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design and synthesis of dihydroisoquinolones for fragment-based drug discovery (FBDD).

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Off-rate screening (ORS) by surface plasmon resonance. An efficient method to kinetically sample hit to lead chemical space from unpurified reaction products.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design and Evaluation of the Performance of an NMR Screening Fragment Library

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

How are fragments optimized? A retrospective analysis of 145 fragment optimizations

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of Inhibitors of Protein-Protein Interactions Using Fragment-Based Methods

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia.

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

Opportunity Knocks: Organic Chemistry for Fragment-Based Drug Discovery (FBDD)

31 March 2020

1 reference

https://api.crossref.org/works/10.1038%2FNRD.2016.109

31 March 2020

Identifiers

DOI

10.1038/NRD.2016.109

1 reference

12 August 2017

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