Small Molecule Subgraph Detector (SMSD) toolkit (Q21198771)

Europe PubMed Central

title

Small Molecule Subgraph Detector (SMSD) toolkit (English)

0 references

main subject

chemical graph theory

0 references

0 references

5

Janet M Thornton

Janet M

Thornton

1 reference

16 August 2022

Matthew Bashton

2

Matthew

Bashton

1 reference

16 August 2022

Syed Asad Rahman

1

Syed Asad

Rahman

1 reference

16 August 2022

Gemma L Holliday

3

Gemma L

Holliday

1 reference

16 August 2022

Rainer Schrader

4

Rainer

Schrader

1 reference

1039022556

Journal of Cheminformatics

16 August 2022

language of work or name

English

0 references

publication date

10 August 2009

0 references

published in

0 references

volume

1

0 references

issue

1

0 references

page(s)

12

0 references

copyright license

Creative Commons Attribution 2.0 Generic

start time

10 August 2009

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

describes a project that uses

Chemistry Development Kit

0 references

cites work

KEGG for linking genomes to life and the environment

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

From genomics to chemical genomics: new developments in KEGG

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

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

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

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

19 March 2017

has goal

extends the cited work

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

19 March 2017

CiteULike CiTO annotations

A machine learning approach to weighting schemes in the data fusion of similarity coefficients

2022

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Gene expression module-based chemical function similarity search.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

A maximum common substructure-based algorithm for searching and predicting drug-like compounds

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Carbon-fate maps for metabolic reactions.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Metabolome analysis: the potential of in vivo labeling with stable isotopes for metabolite profiling

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Efficient extraction of mapping rules of atoms from enzymatic reaction data

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

The metabolic world of Escherichia coli is not small

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Why do we need so many chemical similarity search methods?

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Chemoinformatics - similarity and diversity in chemical libraries

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

A graph-theoretic algorithm for comparative modeling of protein structure

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

In Silico Atomic Tracing by Substrate-Product Relationships in Escherichia coli Intermediary Metabolism

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Comparison of the NCI open database with seven large chemical structural databases.

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs.

30 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

A (sub)graph isomorphism algorithm for matching large graphs.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Step-by-step calculation of all maximum common substructures through a constraint satisfaction based algorithm.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

The maximum common substructure as a molecular depiction in a supervised classification context: experiments in quantitative structure/biodegradability relationships.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820491

Analysis and display of the size dependence of chemical similarity coefficients

29 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20298518

12 December 2020

inferred from PubMed ID database lookup

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20298518

12 December 2020

inferred from PubMed ID database lookup

Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20298518

12 December 2020

inferred from PubMed ID database lookup

A note on the problem of reporting maximal cliques

1 reference

Crossref

https://api.crossref.org/works/10.1186%2F1758-2946-1-12

7 January 2021

inferred from DOI database lookup

An Algorithm for Subgraph Isomorphism

1 reference

Crossref

https://api.crossref.org/works/10.1186%2F1758-2946-1-12

7 January 2021

inferred from DOI database lookup

Algorithm 457: finding all cliques of an undirected graph

1 reference

Crossref

https://api.crossref.org/works/10.1186%2F1758-2946-1-12

7 January 2021

inferred from DOI database lookup

Use of a maximum common subgraph algorithm in the automatic identification of ostensible bond changes occurring in chemical reactions

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-12

5 February 2023

Identifiers

DOI

10.1186/1758-2946-1-12

1 reference

journals/jcheminf/RahmanBHST09

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

https://scigraph.springernature.com/pub.10.1186/1758-2946-1-12

1 reference

9 September 2019

1 reference

1 reference

PubMed publication ID

20298518

1 reference