Molecular graph convolutions: moving beyond fingerprints. (Q38828100)

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21 March 2020

title

Molecular graph convolutions: moving beyond fingerprints (English)

1 reference

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21 March 2020

1

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21 March 2020

Patrick Riley

5

1 reference

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21 March 2020

author name string

Kevin McCloskey

2

1 reference

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21 March 2020

Marc Berndl

3

1 reference

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21 March 2020

Vijay Pande

4

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21 March 2020

publication date

24 August 2016

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27558503 AND SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

21 March 2020

published in

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21 March 2020

volume

30

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21 March 2020

issue

8

1 reference

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21 March 2020

page(s)

595-608

1 reference

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describes a project that uses

21 March 2020

scikit-image

1 reference

8 June 2022

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based on heuristic

inferred from PubMed Central ID database lookup

1 reference

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Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules

9 September 2017

1 reference

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Rethinking molecular similarity: comparing compounds on the basis of biological activity.

9 September 2017

1 reference

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PubChem's BioAssay Database

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5028207

Extended-connectivity fingerprints

9 September 2017

1 reference

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Molecular Shape and Medicinal Chemistry: A Perspective

9 September 2017

1 reference

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

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1 reference

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

9 September 2017

1 reference

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Recommendations for evaluation of computational methods

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1 reference

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The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist

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1 reference

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Deep neural nets as a method for quantitative structure-activity relationships

9 September 2017

1 reference

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Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

17 June 2018

1 reference

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Neural network for graphs: a contextual constructive approach

17 June 2018

1 reference

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The graph neural network model

22 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5028207

Ultrafast shape recognition to search compound databases for similar molecular shapes

22 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5028207

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem

22 August 2018

1 reference

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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

22 August 2018

1 reference

https://api.crossref.org/works/10.1007/S10822-016-9938-8

Comparison of Shape-Matching and Docking as Virtual Screening Tools

21 January 2018

1 reference

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Learning representations by back-propagating errors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S10822-016-9938-8

Going deeper with convolutions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S10822-016-9938-8

Molecular Descriptors for Chemoinformatics

21 January 2018

1 reference

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21 January 2018

1 reference

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Automatic generation of complementary descriptors with molecular graph networks

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27558503

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-016-9938-8

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27558503 AND SRC:MED&resulttype=core&format=json

21 March 2020

1 reference

journals/jcamd/KearnesMBPR16

1 reference

DBLP Dataset 2021-01-02

28 January 2021

0 references

1 reference

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21 March 2020

PubMed publication ID

27558503

1 reference