List of works - Peter Murray-Rust

A global resource for computational chemistry

scientific article published on 21 July 2005

A machine-compiled microbial supertree from figure-mining thousands of papers

A new publishing paradigm: STM articles as part of the semantic web

scientific article published on July 2001

A series of penicillin-derived C2-symmetric inhibitors of HIV-1 proteinase: structural and modeling studies

scientific article published on October 1993

A structural investigation of some compounds showing charge-transfer properties ⬇️

doctoral thesis by P. Murray-Rust

A tale of two 'opens': intersections between Free and Open Source Software and Open Scholarship ⬇️

report published in 2020

A tale of two 'opens': intersections between Free and Open Source Software and Open Scholarship ⬇️

journal article published in 2020

A universal approach to web-based chemistry using XML and CML

scientific article (publication date: 2000)

AMI-diagram: Mining Facts from Images

article published in 2014

Ami - The chemist's amanuensis

scientific article (publication date: 14 October 2011)

Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

scientific article (publication date: July 1986)

Bioclipse: an open source workbench for chemo- and bioinformatics ⬇️

scientific article published on 22 February 2007

Bioinformatics and drug discovery

scientific article published on 01 December 1994

CEVOpen: Can machines curate the Open phytochemistry literature?

scientific article published on 30 November 2019

CML tools and information flow in atomic scale simulations

CML: Evolution and design ⬇️

scientific article published on October 14, 2011

CMLLite: a design philosophy for CML.

scientific article

CMLSnap: Animated Reaction Mechanisms ⬇️

scientific article from 2004

Changing computational research. The challenges ahead

scientific article (publication date: 2012)

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

scientific article (publication date: September 2001)

Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language

scientific article (publication date: 24 November 2008)

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

scientific article (publication date: May 2003)

Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators ⬇️

scientific article

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

scientific article

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data

peer-reviewed article

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

scientific article (publication date: November 1999)

Chemical Name to Structure: OPSIN, an Open Source Solution

scientific article

Chemical documents: machine understanding and automated information extraction

scientific article published on 20 October 2004

Chemical markup, XML and the World-Wide Web. 3. Toward a signed semantic chemical web of trust

scientific article published on September 2001

ChemicalTagger: A tool for semantic text-mining in chemistry

scientific article (publication date: 16 May 2011)

Chemistry for everyone

scientific article (publication date: 7 February 2008)

Chemistry in bioinformatics

scientific article

Communication and re-use of chemical information in bioscience

scientific article

Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience

Computer retrieval and analysis of molecular geometry. 4. Intermolecular interactions

scientific article published in July 1979

ContentMine/Hypothes.is Proposal

scientific article

Corrigendum: The BioPAX community standard for pathway data sharing

correction; published 7 December 2010

CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data

scientific article (publication date: 15 March 2012)

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

article

Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions

scientific article (publication date: February 1984)

Enhancement of the chemical semantic web through the use of InChI identifiers

scientific article (publication date: 2005)

Erratum: Corrigendum: The BioPAX community standard for pathway data sharing

scholarly article published in Nature Biotechnology

First-principles thermochemistry for gas phase species in an industrial rutile chlorinator

scientific article

Geometrical substituent parameters for benzene derivatives: inductive and resonance effects

scientific article (publication date: 1979)

Hyperactive molecules and the World-Wide-Web information system

scientific article published in 1995

Information Delivery in Computational Mineral Science: The eMinerals Data Handling System

scholarly article published December 2006

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

scientific article (publication date: 3 January 2007)

MACiE: a database of enzyme reaction mechanisms

scientific article (publication date: December 2005)

Minimum information about a bioactive entity (MIABE).

scientific article

Mining chemical information from open patents

scientific article (publication date: 14 October 2011)

Mining the literature for ethics statements: A step towards standardizing research ethics

scientific article published on 29 December 2022

Mining the literature for ethics statements: a step towards standardizing research ethics

ARPHA preprints

Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within theeMinerals escience project

OSCAR4: a flexible architecture for chemical text-mining

scientific article

Online tool to guide decisions for BRCA1/2 mutation carriers

scientific article published on 9 January 2012

Open Bibliography for Science, Technology, and Medicine

scientific article

Open Data in Science

scientific article published on 16 July 2019

Open Data in Science

scientific article published in 2008

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

scientific article published in 2011

Panton Principles

set of guidelines on how to share scientific data

Protein engineering and design

scientific article

Representation and use of chemistry in the global electronic age.

scientific article published on 22 October 2004

SPECTRa-T: machine-based data extraction and semantic searching of chemistry e-theses

scientific article

SPECTRa: the deposition and validation of primary chemistry research data in digital repositories

scientific article

STMML. A markup language for scientific, technical and medical publishing

Scientific publications in XML - towards a global knowledge base

scientific article published on 2002

Semantic physical science ⬇️

scientific article (publication date: 3 August 2012)

Semantic science and its communication - a personal view ⬇️

scientific article (publication date: 14 October 2011)

Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group

Software Process Improvement and Roadmapping – A Roadmap for Implementing IEC 62304 in Organizations Developing and Maintaining Medical Device Software

scholarly article by Peter Murray-Rust et al published 2015 in Communications in Computer and Information Science

Standards-based curation of a decade-old digital repository dataset of molecular information

scientific article (publication date: 2015)

The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange

scientific article

The BioPAX community standard for pathway data sharing

scientific article (publication date: September 2010)

The Blue Obelisk-interoperability in chemical informatics

peer-reviewed research article

The ContentMine Scraping Stack: Literature-scale Content Mining with Community-maintained Collections of Declarative Scrapers

The Next Big Thing: From Hypermedia to Datuments ⬇️

webpage published in 2004

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

scientific article (publication date: 14 October 2011)

The Social, Political and Legal Aspects of Text and Data Mining (TDM)

scientific article published in 2014

The World-Wide Web as a chemical information tool

The case for content integrity in electronic chemistry journals: The CLIC project

scientific article published in January 1995

The crystal structure of [Co(NH3)6]4[Cu5Cl17]

scientific article (publication date: 1966)

The geometry of the thioester group and its implications for the chemistry of acyl coenzyme A

scientific article published on 01 April 1983

The globalization of crystallographic knowledge

scientific article

The semantic architecture of the World-Wide Molecular Matrix (WWMM)

scientific article (publication date: 14 October 2011)

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

scientific article

The semantics of Chemical Markup Language (CML): dictionaries and conventions

scientific article (publication date: 14 October 2011)

The stereochemistry of the recognition of nitrogen-containing heterocycles by hydrogen bonding and by metal ions

scientific article

Towards the chemical semantic web. An introduction to RSS

scholarly article from 2003

Unpacking IPCC and IPBES Reports

scientific article published on 7 September 2022

Using chemical structure in open-source chemical text mining.

scientific article published on 26 March 2008

Using workflows to explore and optimise named entity recognition for chemistry

scientific article

Vetispirane sesquiterpene glucosides from flue-cured virginia tobacco: structure, absolute stereochemistry, and synthesis. X-Ray structure of the p-bromobenzenesulphonate of one of the derived aglycones

scientific article published in 1977

X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease

scientific article

pygetpapers: a Python library for automated retrieval of scientific literature

scientific article published on 7 July 2022

List of works by Peter Murray-Rust

A global resource for computational chemistry

A machine-compiled microbial supertree from figure-mining thousands of papers

A new publishing paradigm: STM articles as part of the semantic web

A series of penicillin-derived C2-symmetric inhibitors of HIV-1 proteinase: structural and modeling studies

A structural investigation of some compounds showing charge-transfer properties ⬇️

A tale of two 'opens': intersections between Free and Open Source Software and Open Scholarship ⬇️

A tale of two 'opens': intersections between Free and Open Source Software and Open Scholarship ⬇️

A universal approach to web-based chemistry using XML and CML

AMI-diagram: Mining Facts from Images

Ami - The chemist's amanuensis

Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

Bioclipse: an open source workbench for chemo- and bioinformatics ⬇️

Bioinformatics and drug discovery

CEVOpen: Can machines curate the Open phytochemistry literature?

CML tools and information flow in atomic scale simulations

CML: Evolution and design ⬇️

CMLLite: a design philosophy for CML.

CMLSnap: Animated Reaction Mechanisms ⬇️

Changing computational research. The challenges ahead

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

Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language

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

Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators ⬇️

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

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

Chemical Name to Structure: OPSIN, an Open Source Solution

Chemical documents: machine understanding and automated information extraction

Chemical markup, XML and the World-Wide Web. 3. Toward a signed semantic chemical web of trust

ChemicalTagger: A tool for semantic text-mining in chemistry

Chemistry for everyone

Chemistry in bioinformatics

Communication and re-use of chemical information in bioscience

Computational Grids for Mid-Sized Collaborative Projects: The eMinerals Experience

Computer retrieval and analysis of molecular geometry. 4. Intermolecular interactions

ContentMine/Hypothes.is Proposal

Corrigendum: The BioPAX community standard for pathway data sharing

CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data

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

Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions

Enhancement of the chemical semantic web through the use of InChI identifiers

Erratum: Corrigendum: The BioPAX community standard for pathway data sharing

First-principles thermochemistry for gas phase species in an industrial rutile chlorinator

Geometrical substituent parameters for benzene derivatives: inductive and resonance effects

Hyperactive molecules and the World-Wide-Web information system

Information Delivery in Computational Mineral Science: The eMinerals Data Handling System

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

MACiE: a database of enzyme reaction mechanisms

Minimum information about a bioactive entity (MIABE).

Mining chemical information from open patents

Mining the literature for ethics statements: A step towards standardizing research ethics

Mining the literature for ethics statements: a step towards standardizing research ethics

Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within theeMinerals escience project

OSCAR4: a flexible architecture for chemical text-mining

Online tool to guide decisions for BRCA1/2 mutation carriers

Open Bibliography for Science, Technology, and Medicine

Open Data in Science

Open Data in Science

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

Panton Principles

Protein engineering and design

Representation and use of chemistry in the global electronic age.

SPECTRa-T: machine-based data extraction and semantic searching of chemistry e-theses

SPECTRa: the deposition and validation of primary chemistry research data in digital repositories

STMML. A markup language for scientific, technical and medical publishing

Scientific publications in XML - towards a global knowledge base

Semantic physical science ⬇️

Semantic science and its communication - a personal view ⬇️

Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group

Software Process Improvement and Roadmapping – A Roadmap for Implementing IEC 62304 in Organizations Developing and Maintaining Medical Device Software

Standards-based curation of a decade-old digital repository dataset of molecular information

The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange

The BioPAX community standard for pathway data sharing

The Blue Obelisk-interoperability in chemical informatics

The ContentMine Scraping Stack: Literature-scale Content Mining with Community-maintained Collections of Declarative Scrapers

The Next Big Thing: From Hypermedia to Datuments ⬇️

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

The Social, Political and Legal Aspects of Text and Data Mining (TDM)

The World-Wide Web as a chemical information tool