PubChem structure–activity relationship (SAR) clusters (Q27902296)

5

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Sunghwan Kim

1

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author name string

Lianyi Han

2

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Bo Yu

3

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Volker D Hähnke

Journal of Cheminformatics

4

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publication date

2015

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published in

1 reference

Creative Commons Attribution 4.0 International

volume

7

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issue

1

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page(s)

33

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copyright license

start time

7 July 2015

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

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describes a project that uses

Cytoscape

object named as

Cytoscape

2 references

Europe PubMed Central

9 June 2022

https://europepmc.org/search?query=(METHODS:'Cytoscape')

inferred from PubMed Central ID database lookup

CZ Software Mentions: A large dataset of software mentions in the biomedical literature

exact match

https://scigraph.springernature.com/pub.10.1186/s13321-015-0070-x

0 references

cites work

Database resources of the National Center for Biotechnology Information

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis

20 March 2017

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Molecular Shape and Medicinal Chemistry: A Perspective

20 March 2017

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20 March 2017

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ChEMBL: a large-scale bioactivity database for drug discovery

20 March 2017

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A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

20 March 2017

1 reference

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PubChem3D: Conformer generation

20 March 2017

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An overview of the PubChem BioAssay resource

20 March 2017

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PubChem: a public information system for analyzing bioactivities of small molecules

20 March 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Cytoscape 2.8: new features for data integration and network visualization

20 March 2017

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PubChem BioAssay: 2014 update

7 April 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: conformer ensemble accuracy

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem's BioAssay Database

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Activity-aware clustering of high throughput screening data and elucidation of orthogonal structure-activity relationships

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: a new resource for scientists

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Chemical structural novelty: on-targets and off-targets

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Carbonic anhydrase inhibitors and activators for novel therapeutic applications

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: Biologically relevant 3-D similarity

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: Similar conformers

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

PubChem3D: Diversity of shape

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Large-scale learning of structure-activity relationships using a linear support vector machine and problem-specific metrics

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

The cone-specific visual cycle

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Functionalized aurones as inducers of NAD(P)H:quinone oxidoreductase 1 that activate AhR/XRE and Nrf2/ARE signaling pathways: synthesis, evaluation and SAR.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

The NCBI BioSystems database

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

The aryl hydrocarbon receptor cross-talks with multiple signal transduction pathways

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Modulating G-protein coupled receptor/G-protein signal transduction by small molecules suggested by virtual screening

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

The search for endogenous activators of the aryl hydrocarbon receptor

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Quercinol, an anti-inflammatory chromene from the wood-rotting fungus Daedalea quercina (Oak Mazegill).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and laplacian-modified naive bayesian classifiers

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Deriving knowledge through data mining high-throughput screening data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Fenretinide derivatives act as disrupters of interactions of serum retinol binding protein (sRBP) with transthyretin and the sRBP receptor.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

2 June 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-015-0070-X

Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-015-0070-X

Carbonic anhydrase inhibitors: inhibition of cytosolic isozymes I and II with sulfamide derivatives

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-015-0070-X

Sustained aryl hydrocarbon receptor activity attenuates liver regeneration.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4492103

Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings

27 November 2018

1 reference

12 December 2020

Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients

1 reference

12 December 2020

Analysis and display of the size dependence of chemical similarity coefficients

1 reference

12 December 2020

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

1 reference

12 December 2020

Cyclopropyl and Isopropyl Derivatives of 11-cisand 9-cisRetinals at C-9 and C-13: Subtle Steric Differences with Major Effects on Ligand Efficacy in Rhodopsin

1 reference

12 December 2020

A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-015-0070-X

10.1186/S13321-015-0070-X

2 January 2022

Identifiers

DOI

0 references

DBLP publication ID

journals/jcheminf/KimHYHBB15

1 reference

DBLP Dataset 2021-01-02