Open Babel: An open chemical toolbox (Q21198766)

1013008269

16 August 2022

Geoffrey R. Hutchison

6

Geoffrey R Hutchison

Geoffrey R

Hutchison

1 reference

16 August 2022

5

Tim Vandermeersch

Tim

Vandermeersch

1 reference

16 August 2022

2

Michael Banck

Michael

Banck

1 reference

16 August 2022

Craig A James

3

Craig A

James

1 reference

1013008269

16 August 2022

Chris Morley

series ordinal

4

author given names

Chris

author last names

Morley

1 reference

1013008269

Journal of Cheminformatics

16 August 2022

publication date

2011

0 references

language of work or name

English

0 references

published in

0 references

volume

3

0 references

issue

1

0 references

page(s)

33

0 references

copyright license

Creative Commons Attribution 2.0 Generic

start time

7 October 2011

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

publication type of scholarly work

review article

1 reference

SuperSweet--a resource on natural and artificial sweetening agents

Europe PubMed Central

cites work

1 reference

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STITCH 2: an interaction network database for small molecules and proteins

19 March 2017

1 reference

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Very fast prediction and rationalization of pKa values for protein-ligand complexes

19 March 2017

1 reference

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cclib: A library for package-independent computational chemistry algorithms

6 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions

6 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Virtual Computational Chemistry Laboratory – Design and Description

19 March 2017

1 reference

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A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways

19 March 2017

1 reference

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Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods

19 March 2017

1 reference

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A large scale analysis of information-theoretic network complexity measures using chemical structures

19 March 2017

1 reference

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wwLigCSRre: a 3D ligand-based server for hit identification and optimization

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A database-centric virtual chemistry system

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

ChemMine tools: an online service for analyzing and clustering small molecules

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Confab - Systematic generation of diverse low-energy conformers

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

IUPHAR-DB: new receptors and tools for easy searching and visualization of pharmacological 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=3198950

SMIREP: Predicting Chemical Activity from SMILES

6 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Development and testing of a general amber force field

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Automatic atom type and bond type perception in molecular mechanical calculations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Pharmer: Efficient and Exact Pharmacophore Search

28 May 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

PyADF--a scripting framework for multiscale quantum chemistry

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Modular Chemical Descriptor Language (MCDL): Stereochemical modules

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Binary classification of aqueous solubility using support vector machines with reduction and recombination feature selection

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Dockomatic - automated ligand creation and docking

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

FragmentStore--a comprehensive database of fragments linking metabolites, toxic molecules and drugs

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

The SMARTCyp cytochrome P450 metabolism prediction server

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Frog2: Efficient 3D conformation ensemble generator for small 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=3198950

Application of kernel functions for accurate similarity search in large chemical databases.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Optical structure recognition software to recover chemical information: OSRA, an open source solution

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding

12 September 2017

1 reference

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ScafBank: a public comprehensive Scaffold database to support molecular hopping

12 September 2017

1 reference

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SuperToxic: a comprehensive database of toxic 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=3198950

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A virtual library of constrained cyclic tetrapeptides that mimics all four side-chain orientations for over half the reverse turns in the protein data bank.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Accurate and interpretable computational modeling of chemical mutagenicity

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Superimpose: a 3D structural superposition server

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A Java chemical structure editor supporting the Modular Chemical Descriptor Language (MCDL).

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A mining minima approach to exploring the docking pathways of p-nitrocatechol sulfate to YopH.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A general approach for developing system-specific functions to score protein-ligand docked complexes using support vector inductive logic programming.

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

SuperSite: dictionary of metabolite and drug binding sites in proteins

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0.

30 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets

30 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

The environmental fate of organic pollutants through the global microbial metabolism

30 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.

30 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Molecular modeling of the human serotonin(1A) receptor: role of membrane cholesterol in ligand binding of the receptor

30 May 2018

1 reference

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A Series of Natural Flavonoids as Thrombin Inhibitors: Structure-activity relationships

29 November 2018

1 reference

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Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A list of organic kryptoracemates

29 November 2018

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Accessible haptic technology for drug design applications

29 November 2018

1 reference

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A Gibbs free energy correlation for automated docking of carbohydrates

29 November 2018

1 reference

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ChemDB update--full-text search and virtual chemical space.

29 November 2018

1 reference

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Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Multifingerprint based similarity searches for targeted class compound selection.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Substructure mining using elaborate chemical representation

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

OOPSE: an object-oriented parallel simulation engine for molecular dynamics.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM

29 November 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/21982300

12 December 2020

inferred from PubMed ID database lookup

Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21982300

12 December 2020

inferred from PubMed ID database lookup

Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

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Chemical Knowledge for the Semantic Web

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A Collaborative Informatics Infrastructure for Multi-Scale Science

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XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

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7 January 2021

The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

1 reference

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7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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7 January 2021

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7 January 2021

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7 January 2021

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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7 January 2021

Development of chemical markup language (CML) as a system for handling complex chemical content

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7 January 2021

Brute-force pharmacophore assessment and scoring with Open3DQSAR.

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7 January 2021

Has Drug Design Augmented by Artificial Intelligence Become a Reality?

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25 May 2024

https://opencitations.net/index/api/v1/references/10.1186/1758-2946-3-33

Identifiers

DOI

10.1186/1758-2946-3-33

1 reference

journals/jcheminf/OBoyleBJMVH11

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-33

1 reference

9 September 2019

1 reference

1 reference

PubMed publication ID

21982300

1 reference