(Q42716361)

5 November 2017

Interpreting linear support vector machine models with heat map molecule coloring (English)

1 reference

5 November 2017

support vector machine

1 reference

2

Georg Hinselmann

1 reference

5 November 2017

4

Andreas Zell

1 reference

5 November 2017

Lars Rosenbaum

1

1 reference

PMCID

3076244

5 November 2017

Andreas Jahn

series ordinal

3

1 reference

5 November 2017

25 March 2011

1 reference

Journal of Cheminformatics

5 November 2017

1 reference

5 November 2017

3

1 reference

5 November 2017

11

1 reference

5 November 2017

1

1 reference

Creative Commons Attribution 2.0 Generic

5 November 2017

start time

25 March 2011

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-11

0 references

cites work

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Design of selective, ATP-competitive inhibitors of Akt

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Extended-connectivity fingerprints

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Influence relevance voting: an accurate and interpretable virtual high throughput screening method

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Developing and validating predictive decision tree models from mining chemical structural fingerprints and high-throughput screening data in PubChem

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Crystallography-independent determination of ligand binding modes

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Graph kernels for chemical informatics

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Derivation and validation of toxicophores for mutagenicity prediction

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Hit and lead generation: beyond high-throughput screening

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Integration of virtual and high-throughput screening

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Staurosporine-induced conformational changes of cAMP-dependent protein kinase catalytic subunit explain inhibitory potential

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

Phosphotransferase and substrate binding mechanism of the cAMP-dependent protein kinase catalytic subunit from porcine heart as deduced from the 2.0 A structure of the complex with Mn2+ adenylyl imidodiphosphate and inhibitor peptide PKI(5-24)

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

A maximum common subgraph kernel method for predicting the chromosome aberration test.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3076244

A Free-Wilson-like Approach to Analyze QSAR Models Based on Graph Decomposition Kernels

16 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21439031

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitors

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21439031

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

SMILES. 2. Algorithm for generation of unique SMILES notation

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-3-11

2 January 2022

Identifiers

DOI

10.1186/1758-2946-3-11

1 reference

journals/jcheminf/RosenbaumHJZ11

5 November 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-11

PMCID

3076244

1 reference

5 November 2017

1 reference

PMCID

3076244