Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening (Q90092943)

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scientific article published on 01 January 2019

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Language	Label	Description	Also known as
English	Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening	scientific article published on 01 January 2019

Statements

instance of

scholarly article

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

title

Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening (English)

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

main subject

machine learning

1 reference

based on heuristic

inferred from title

virtual screening

1 reference

based on heuristic

inferred from title

author name string

Etienne Bonanno

series ordinal

1

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

Jean-Paul Ebejer

series ordinal

2

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

publication date

1 January 2019

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

published in

Frontiers in Pharmacology

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

volume

10

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

page(s)

1675

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

copyright license

Creative Commons Attribution 4.0 International

start time

19 February 2020

1 reference

stated in

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

describes a project that uses

scikit-learn

object named as

Scikit-learn

1 reference

stated in

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

cites work

Virtual screening methods that complement HTS.

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

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12 December 2020

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GFscore: a general nonlinear consensus scoring function for high-throughput docking

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Benchmarking sets for molecular docking

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of machine-learning methods for ligand-based virtual screening

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ultrafast shape recognition to search compound databases for similar molecular shapes

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A novel hybrid ultrafast shape descriptor method for use in virtual screening.

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

CREDO: a protein-ligand interaction database for drug discovery

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular similarity including chirality

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automatic image equalization and contrast enhancement using Gaussian mixture modeling.

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Freely available conformer generation methods: how good are they?

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Virtual screening strategies in drug discovery: a critical review.

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Machine-learning approaches in drug discovery: methods and applications

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stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

UFSRAT: Ultra-fast Shape Recognition with Atom Types--the discovery of novel bioactive small molecular scaffolds for FKBP12 and 11βHSD1

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

1 reference

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Innovation in the pharmaceutical industry: New estimates of R&D costs

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PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Performance of machine-learning scoring functions in structure-based virtual screening

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/32140104

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of different machine learning methods for ligand-based virtual screening.

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/citations/10.1186/1758-2946-3-S1-P41

retrieved

2 January 2022

Identifiers

DOI

10.3389/FPHAR.2019.01675

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

PMC publication ID

7042174

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

PubMed publication ID

32140104

1 reference

stated in

Europe PubMed Central

PMC publication ID

7042174

reference URL

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32140104%20AND%20SRC:MED&resulttype=core&format=json

retrieved

11 April 2020

 

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