Sachem: a chemical cartridge for high-performance substructure search. (Q55016200)

http://europepmc.org/abstract/PMC/5966370

15 June 2018

title

Sachem: a chemical cartridge for high-performance substructure search. (English)

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

3

Jakub Galgonek

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

Jiří Vondrášek

series ordinal

2

object named as

Jiří Vondrášek

1 reference

15 June 2018

Miroslav Kratochvíl

1

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

language of work or name

English

0 references

publication date

23 May 2018

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

published in

Journal of Cheminformatics

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

volume

10

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

issue

1

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

page(s)

27

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

copyright license

Creative Commons Attribution 4.0 International

start time

23 May 2018

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

Information Retrieval and Text Mining Technologies for Chemistry.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog.

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Comparing structural fingerprints using a literature-based similarity benchmark

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools.

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Machine-learning approaches in drug discovery: methods and applications

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Molecular fingerprint similarity search in virtual screening

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Mining collections of compounds with Screening Assistant 2

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Building an R&D chemical registration system

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Efficient substructure searching of large chemical libraries: the ABCD chemical cartridge

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Open Babel: An open chemical toolbox

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Tautomerism in large databases

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Extended-connectivity fingerprints

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

OrChem - An open source chemistry search engine for Oracle(R)

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

ChEBI: a database and ontology for chemical entities of biological interest

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Why do we need so many chemical similarity search methods?

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching

16 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Accelerating Chemical Database Searching Using Graphics Processing Units

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5966370

Rapid identification of Keap1-Nrf2 small-molecule inhibitors through structure-based virtual screening and hit-based substructure search

13 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29797000

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Identifiers

DOI

10.1186/S13321-018-0282-Y

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

DBLP publication ID

journals/jcheminf/KratochvilVG18

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/s13321-018-0282-y

PMC publication ID

5966370

1 reference

http://europepmc.org/abstract/PMC/5966370

15 June 2018

PubMed publication ID

29797000

1 reference