An Aggregation Advisor for Ligand Discovery. (Q41831853)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26295373 AND SRC:MED&resulttype=core&format=json

22 February 2020

title

An Aggregation Advisor for Ligand Discovery (English)

1 reference

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22 February 2020

1

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22 February 2020

author name string

Da Duan

2

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22 February 2020

Hayarpi Torosyan

3

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22 February 2020

Allison K Doak

4

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22 February 2020

Kristin T Ziebart

5

1 reference

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22 February 2020

Teague Sterling

6

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22 February 2020

Gurgen Tumanian

7

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22 February 2020

Brian K Shoichet

8

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22 February 2020

language of work or name

English

0 references

publication date

28 August 2015

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26295373 AND SRC:MED&resulttype=core&format=json

Journal of Medicinal Chemistry

22 February 2020

published in

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22 February 2020

volume

58

1 reference

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22 February 2020

issue

17

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22 February 2020

page(s)

7076-7087

1 reference

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A practical Java tool for small-molecule compound appraisal

22 February 2020

cites work

1 reference

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Learning from PAINful lessons

6 June 2018

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Colloidal aggregation and the in vitro activity of traditional Chinese medicines

6 June 2018

1 reference

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Drug discovery: Combichem all over again

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Colloidal drug formulations can explain "bell-shaped" concentration-response curves

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Predicting small molecule fluorescent probe localization in living cells using QSAR modeling. 1. Overview and models for probes of structure, properties and function in single cells.

6 June 2018

1 reference

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Colloidal aggregation causes inhibition of G protein-coupled receptors

6 June 2018

1 reference

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A pharmacological organization of G protein-coupled receptors

6 June 2018

1 reference

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Fibrils colocalize caspase-3 with procaspase-3 to foster maturation

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Colloidal aggregation affects the efficacy of anticancer drugs in cell culture

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

ZINC: a free tool to discover chemistry for biology

6 June 2018

1 reference

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Chemical informatics and target identification in a zebrafish phenotypic screen.

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

ChEMBL: a large-scale bioactivity database for drug discovery

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Illuminating insights into firefly luciferase and other bioluminescent reporters used in chemical biology

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Colloid formation by drugs in simulated intestinal fluid

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

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

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Rapid behavior-based identification of neuroactive small molecules in the zebrafish

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors.

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Small-molecule activators of a proenzyme

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Divergent modes of enzyme inhibition in a homologous structure-activity series

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Identification of small molecule aggregators from large compound libraries by support vector machines

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Quantitative high-throughput screening identifies inhibitors of anthrax-induced cell death

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Open access chemical and clinical probes to support drug discovery

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Promiscuous aggregate-based inhibitors promote enzyme unfolding

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Reaching for high-hanging fruit in drug discovery at protein-protein interfaces

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

A detergent-based assay for the detection of promiscuous inhibitors

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

How many drug targets are there?

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

High-throughput assays for promiscuous inhibitors.

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

A specific mechanism of nonspecific inhibition

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Effect of detergent on "promiscuous" inhibitors

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

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

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Development of a virtual screening method for identification of "frequent hitters" in compound libraries

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

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

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

A high-throughput screen for aggregation-based inhibition in a large compound library

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Stability and equilibria of promiscuous aggregates in high protein milieus.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Interpreting steep dose-response curves in early inhibitor discovery

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Synergy and antagonism of promiscuous inhibition in multiple-compound mixtures

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Allosteric modulation of the adenosine A(1) receptor. Synthesis and biological evaluation of novel 2-amino-3-benzoylthiophenes as allosteric enhancers of agonist binding

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4646424

Surface plasmon resonance based assay for the detection and characterization of promiscuous inhibitors

18 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26295373

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

2-Arylbenzoxazoles as novel cholesteryl ester transfer protein inhibitors: optimization via array synthesis

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26295373

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26295373

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/ACS.JMEDCHEM.5B01105

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26295373 AND SRC:MED&resulttype=core&format=json

22 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26295373 AND SRC:MED&resulttype=core&format=json

22 February 2020

PubMed publication ID

26295373

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26295373 AND SRC:MED&resulttype=core&format=json