Peter Murray-Rust

发表

BioPAX – A community standard for pathway data sharing

Gary D Bader, Alexander R. Pico, Suzanne M. Paley, 2010, Nature Biotechnology.

Representation and use of chemistry in the global electronic age.

Simon M. Tyrrell, Peter Murray-Rust, H. Rzepa, 2004, Organic & biomolecular chemistry.

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

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2001, J. Chem. Inf. Comput. Sci..

An Architecture for Language Processing for Scientific Texts

Simone Teufel, Advaith Siddharthan, Peter Murray-Rust, 2006 .

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

Peter Murray-Rust, J. Glusker, 1984 .

Using Workflows to Explore and Optimise Named Entity Recognition for Chemistry

Sophia Ananiadou, Peter Murray-Rust, BalaKrishna Kolluru, 2011, PloS one.

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

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2003, J. Chem. Inf. Comput. Sci..

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

Peter Murray-Rust, Markus Kraft, Weerapong Phadungsukanan, 2010, The journal of physical chemistry. A.

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

Henry S Rzepa, Peter Murray-Rust, Simon J Coles, 2005, Organic & biomolecular chemistry.

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

Peter Murray-Rust, H. Rzepa, Mike Wright, 2000 .

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

Peter Murray-Rust, H. Rzepa, Mike Wright, 2001 .

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

P Murray-Rust, R. Cooke, Peter Murray-Rust, 1994, Biochemistry.

Chemical documents: machine understanding and automated information extraction.

Peter Murray-Rust, J. Goodman, V. K. de Souza, 2004, Organic & biomolecular chemistry.

Experimental data checker: better information for organic chemists.

Peter Murray-Rust, J. Goodman, C. Waudby, 2004, Organic & biomolecular chemistry.

ChemicalTagger: A tool for semantic text-mining in chemistry

Peter Murray-Rust, David M. Jessop, Nico Adams, 2011, J. Cheminformatics.

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

Jonathan P. Tennant, Daniel J. Dunleavy, P. Manghi, 2020 .

Conformational variability of corrins: some methods of analysis

Peter Murray-Rust, J. Glusker, M. Liebman, 1987 .

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

Peter Murray-Rust, M. Wills, R. Mounce, 2017 .

Geometrical substituent parameters for benzene derivatives: inductive and resonance effects☆

Peter Murray-Rust, A. Domenicano, 1979 .

The structure and physiological activity of bonellin - a unique chlorin derived from Bonellia viridis

P. Schembri, Peter Murray-Rust, L. Agius, 1979 .

Erratum: The BioPAX community standard for pathway data sharing (Nat. Biotechnol. (2010) 28 (935-942)

Gary D. Bader, Frank Schacherer, Edgar Wingender, 2010 .

The BioPAX community standard for pathway data sharing (Nature Biotechnology (2010) 28, (935-942))

Kei-Hoi Cheung, Gary D. Bader, Frank Schacherer, 2012 .

BioPAX – A community standard for pathway data sharing

Gary D Bader, Alexander R. Pico, Joanne S. Luciano, 2010, Nature Biotechnology.

CINF 101-Reviving analytical data of the past with open submission databases and text mining tools

Christoph Steinbeck, Peter Murray-Rust, Christopher A. Waudby, 2006 .

A model of the graphical display of pseudorotation in small rings

Peter Murray-Rust, D. Chan, A. Tonge, 1988 .

Intermolecular interactions of the carbon-fluorine bond: the crystallographic environment of fluorinated carboxylic acids and related structures

W. Stallings, Peter Murray-Rust, J. Glusker, 1983 .

The solution structure of echistatin: evidence for disulphide bond rearrangement in homologous snake toxins.

M. Hartshorn, R. Cooke, Peter Murray-Rust, 1992, Protein engineering.

Responsible content mining

C. Oppenheim, Peter Murray-Rust, M. Haeussler, 2016 .

Molecular geometry of substituted benzene derivatives. IV. Analysis of variance in monosubstituted benzene rings

Peter Murray-Rust, A. Domenicano, A. Vaciago, 1983 .

Computer analysis of molecular geometry. V. Symmetry aspects of factor analysis

Peter Murray-Rust, 1982 .

Extracting the Science from Scientific Publications

Ann A. Copestake, Simone Teufel, Peter Murray-Rust, 2005 .

(1,5‐Diazacyclooctane)dinitratocopper(II)

Peter Murray-Rust, J. Murray-Rust, R. M. Clay, 1980 .

Description of molecular distortions in terms of symmetry coordinates

Peter Murray-Rust, J. Dunitz, H. Bürgi, 1979 .

Structure and stability of carboxylate complexes. Part I. The crystal and molecular structures of copper(II) glycollate, DL-lactate, 2-hydroxy-2-methylpropionate, methoxyacetate, and phenoxyacetate

J. Carruthers, Peter Murray-Rust, F. Rossotti, 1968 .

Crystal structure of tristrimethylammonium catena-tri-µ-chlorocuprate(1 –) tetrachlorocuprate(2 –)

Peter Murray-Rust, J. Murray-Rust, R. M. Clay, 1973 .

Nitrato(1,4,7,10-tetraazacyclododecane)copper(II) nitrate

Peter Murray-Rust, J. Murray-Rust, R. M. Clay, 1979 .

A novel thermal rearrangement of the 2-thiabicyclo[3,1,0]hex-3-ene system. The crystal and molecular structure of ethyl-2,4-dichloro-5-hydroxy-6-methylbenzoate

Peter Murray-Rust, R. Gillespie, J. Murray-Rust, 1981 .

1,3,7,9,13,15,19,21‐Octaazapentacyclo[19,3,1,13,7,19,13,115,19]octeicosane

Peter Murray-Rust, 1975 .

Kinetics and mechanisms of formation of the di-endo protonated cryptand (2,1,1)H22+ including trapping and X-ray structure determination as its diperchlorate salt

Peter Murray-Rust, J. Murray-Rust, B. Cox, 1982 .

Distortions of MX4 molecules from Td symmetry. II. Analysis of PO4, SO4 and AlCl4 species

Peter Murray-Rust, J. Dunitz, H. Bürgi, 1978 .

Distortions of MX4 molecules from Td symmetry. I. Kernel, co-kernel and averaged configurations

Peter Murray-Rust, J. Dunitz, H. Bürgi, 1978 .

Chemical reaction paths. V. SN1 reaction of tetrahedral molecules

Peter Murray-Rust, J. Dunitz, H. Buergi, 1975 .

An expeditious synthesis of 4-alkoxycarbonyl-5-hydroxy-1,2,3-triazoles: the crystal and molecular structure of the 2-thienylammonium salt of 5-hydroxy-4-methoxycarbonyl-1-(2-thienyl)-1,2,3-triazole

Peter Murray-Rust, A. Porter, J. Mcmanus, 1984 .

Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR‐derived distance and torsion angle constraints

Peter Murray-Rust, W. Gibbons, A. Tonge, 1988 .

Rhodium(II)-catalysed addition of dimethyl diazomalonate to thiophen: a simple synthesis of thiophenium bismethoxycarbonylmethylides and crystal and molecular structure of the unsubstituted methylide

Peter Murray-Rust, R. Gillespie, J. Murray-Rust, 1978 .

KRISTALLSTRUKTUR VON TRIS-(TRIMETHYLAMMONIUM)-CATENA-TRI-MY-CHLOROCUPRAT(1-)-TETRACHLOROCUPRAT(2-)

Peter Murray-Rust, R. M. Clay, J. Murray-Rust, 1973 .

Photochemistry of ethenobenzocycloheptenones : A Di-π-methane rearrangement of β,γ-unsaturated aryl ketones

Peter Murray-Rust, J. Murray-Rust, A. Hassner, 1982 .

N-rac-C-rac-(5,6,12,13-Tetramethyl-1,4,8,11-tetraaza-4,11-cyclotetradecadiene)nickel(II) diperchlorate

Peter Murray-Rust, J. Murray-Rust, 1979 .

The structure of the ethylenediamine–formaldehyde condensation product

Peter Murray-Rust, F. Riddell, 1970 .

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

Robert C. Anderson, James S. Roberts, Peter Murray-Rust, 1977 .

N,N'-Dimethyl-4,4'-bipyridylium (paraquat) hexachlorodicuprate(II)

Peter Murray-Rust, 1975 .

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

Peter Murray-Rust, Peter Murray-Rust, R. Parthasarathy, 1986 .

Crystallographic studies related to the intramolecular hydride shift in exo-7-hydroxybicyclo[3.3.1]nonan-3-one

Peter Murray-Rust, J. Murray-Rust, C. I. Watt, 1979 .

The nitroxide radical exo-2'-iodomethyl-2,4,4-exo-6-tetramethyl-3-azabicyclo[3,3,1]nonan-7-on-3-oxyl

Peter Murray-Rust, 1974 .

Iodine⋯X(O, N, S) intermolecular contacts: models of thyroid hormoneprotein binding interactions using information from the cambridge crystallographic data files

Peter Murray-Rust, Vivian Cody, V. Cody, 1984 .

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

Peter Murray-Rust, W. D. Sam Motherwell, W. Motherwell, 1979 .

The Blue Obelisk—Interoperability in Chemical Informatics

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2006, J. Chem. Inf. Model..

Bis(3,5‐dimethyl‐1,2‐dithiolium) tetrachlorocobaltate(II)

Peter Murray-Rust, J. Murray-Rust, G. Heath, 1977 .

Analysis of the atomic environment of quaternary ammonium groups in crystal structures, using computerized data retrieval and interactive graphics: modeling acetylcholine-receptor interactions

Peter Murray-Rust, Peter Murray-Rust, R. E. Jun. Rosenfield, 1983 .

Analysis of the atomic environment of quaternary ammonium groups in crystal structures, using computerized data retrieval and interactive graphics: modeling acetylcholine-receptor interactions

Peter Murray-Rust, Peter Murray-Rust, Richard E. Rosenfield, 1982 .

On the question of distinguishing between 2,6- and 2,4-diaryl-3,7-dioxabicyclo [3,3,0] octanes

Peter Murray-Rust, J. Murray-Rust, R. Ward, 1978 .

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

Peter Murray-Rust, Jim Downing, Samuel E. Adams, 2012 .

A redetermination of the structure of tetramethylammonium tetrachlorocuprate(II)

Peter Murray-Rust, J. Murray-Rust, R. M. Clay, 1975 .

1,2-oxazine chemistry—II : The crystal and molecular structure of N-(p-carboxybenzyl)-tetrahydro-1,2-oxazine

Peter Murray-Rust, J. Murray-Rust, F. Riddell, 1974 .

ON THE SITE OF PROTONATION OF THE 2‐AMINOIMIDAZO(5,1‐F)(1,2,4)TRIAZINE SYSTEM: X‐RAY, CARBON‐13 NUCLEAR MAGNETIC RESONANCE, AND CNDO/2 STUDIES

J. P. Riley, Peter Murray-Rust, J. Murray-Rust, 1980 .

Conversion of clavulanic acid into thiadeoxa nuclear analogues

Peter Murray-Rust, J. Murray-Rust, P. C. Cherry, 1980 .

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

Peter Murray-Rust, Markus Kraft, Joe Townsend, 2012, Journal of Cheminformatics.

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

Peter Murray-Rust, J. Glusker, D. Zacharias, 1983, Archives of biochemistry and biophysics.

Minimum information about a bioactive entity (MIABE)

Peter Murray-Rust, John P. Overington, Henning Hermjakob, 2011, Nature Reviews Drug Discovery.

MACiE: a database of enzyme reaction mechanisms

Peter Murray-Rust, Janet M. Thornton, Gemma L. Holliday, 2005, Bioinform..

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

Peter Murray-Rust, Janet M. Thornton, Gemma L. Holliday, 2006, Nucleic Acids Res..

Introduction of pharmacophoric groups into polycyclic systems. Part 3. Amine derivatives of adamantane and diaza-adamantane

Peter Murray-Rust, P. Hickmott, S. Wood, 1985 .

Protein engineering and design.

John P. Overington, T L Blundell, T Hubbard, 1989, Philosophical transactions of the Royal Society of London. Series B, Biological sciences.

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

Henry S. Rzepa, Peter Murray-Rust, Benjamin J. Whitaker, 1998, J. Chem. Inf. Comput. Sci..

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

Peter Murray-Rust, Pablo de Castro, Samuel E. Adams, 2011, J. Cheminformatics.

SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

Henry S. Rzepa, Peter Murray-Rust, Matt J. Harvey, 2008, J. Chem. Inf. Model..

Chemistry for everyone

Peter Murray-Rust, Peter Murray-Rust, 2008, Nature.

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

Egon L. Willighagen, Christoph Steinbeck, Henry S. Rzepa, 2007, J. Chem. Inf. Model..

High-Throughput Identification of Chemistry in Life Science Texts

Peter Murray-Rust, Peter T. Corbett, Peter Murray-Rust, 2006, CompLife.

Computer retrieval and analysis of molecular geometry. III. Geometry of the β-1'-aminofuranoside fragment

Peter Murray-Rust, Peter Murray-Rust, S. Motherwell, 1978 .

Developing lightweight application execution mechanisms in grids

Xiaoyu Yang, Ligang He, Peter Murray-Rust, 2006 .

CML tools and information flow in atomic scale simulations

Henry S. Rzepa, Peter Murray-Rust, Yong Zhang, 2005 .

Mapping the atomic environment of functional groups: turning 3D scatter plots into pseudo-density contours

Peter Murray-Rust, Edgar F. Meyer, Stanley M. Swanson, 1984 .

OSCAR4: a flexible architecture for chemical text-mining

Egon L. Willighagen, Peter Murray-Rust, David M. Jessop, 2011, J. Cheminformatics.

Chemical Name to Structure: OPSIN, an Open Source Solution

Peter Murray-Rust, Daniel M. Lowe, Robert C. Glen, 2011, J. Chem. Inf. Model..

The globalization of crystallographic knowledge.

P Murray-Rust, Peter Murray-Rust, 1998, Acta crystallographica. Section D, Biological crystallography.

AMI-diagram: Mining Facts from Images

Peter Murray-Rust, Ross Mounce, Richard Smith-Unna, 2014, D Lib Mag..

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

Peter Murray-Rust, Charles Oppenheim, Michelle Brook, 2014, D Lib Mag..

Open Content Mining

Peter Murray-Rust, Peter Murray-Rust, 2012 .

The structures of anhydrobonellin and bonellin, the physiologically active pigment from the marine echiuroid

Peter Murray-Rust, A. Psaila, A. Pelter, 1978 .

Open Data in Science

Peter Murray-Rust, Peter Murray-Rust, 2008 .

CML: Evolution and design

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2011, J. Cheminformatics.

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

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 1999, J. Chem. Inf. Comput. Sci..

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

Peter Murray-Rust, D. Mietchen, Ayush Garg, 2022, Research Ideas and Outcomes.

Nuclear magnetic resonance studies of the snake toxin echistatin. 1H resonance assignments and secondary structure.

R. Cooke, Peter Murray-Rust, M. Weir, 1991, European journal of biochemistry.

Bioclipse: an open source workbench for chemo- and bioinformatics

Egon L. Willighagen, Ola Spjuth, Christoph Steinbeck, 2007, BMC Bioinformatics.

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

Peter Murray-Rust, Samuel E. Adams, Joe Townsend, 2011, J. Cheminformatics.

Application of DNMR, group theory and molecular mechanics in the elucidation of the inversion process in the flexible molecule perhydrotetra-azapyrene

Peter Murray-Rust, F. Riddell, P. Gluziński, 1982 .

XML for scientific publishing

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2003, OCLC Syst. Serv..

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

J P Glusker, P Murray-Rust, Peter Murray-Rust, 1993, Receptor.

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

T. O. H. White, R. P. Bruin, R. P. Tyer, 2006 .

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

Igor V. Filippov, Egon L. Willighagen, Ola Spjuth, 2011, J. Cheminformatics.

Computer analysis of molecular geometry, part VII: the identification of chemical fragments in the cambridge structural data file

Peter Murray-Rust, J Raftery, Peter Murray-Rust, 1985 .

A conformational study of bicyclo[3.1.0]hexane. Crystal and molecular structure of N′-isopropylidenebicyclo[3.1.0]hexane-6-exo-carbohydrazide

D. G. Morris, Peter Murray-Rust, J. Murray-Rust, 1977 .

Open Bibliography for Science, Technology, and Medicine

Peter Murray-Rust, Peter Sefton, Mark MacGillivray, 2011, J. Cheminformatics.

1-Phenyl-2,3-diazacycl[3,2,2]azine, a new 10-π electron system. Involvement of 3,5-didehydroimidazo[1,5-a]pyridine?

Peter Murray-Rust, J. Murray-Rust, D. Middlemiss, 1980 .

Mastodon over Mammon: towards publicly owned scholarly knowledge

Dasapta Erwin Irawan, B. Brembs, Peter Murray-Rust, 2023, Royal Society Open Science.

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

Yong Zhang, Peter Murray-Rust, Jim Downing, 2011, J. Cheminformatics.

Mining chemical information from open patents

Peter Murray-Rust, David M. Jessop, Samuel E. Adams, 2011, J. Cheminformatics.

CMLLite: a design philosophy for CML

Peter Murray-Rust, Joe Townsend, Peter Murray-Rust, 2011, J. Cheminformatics.

A global resource for computational chemistry

Henry S. Rzepa, Peter Murray-Rust, Yong Zhang, 2005, Journal of molecular modeling.

Communication and re-use of chemical information in bioscience

Henry S. Rzepa, Peter Murray-Rust, John B. O. Mitchell, 2005, BMC Bioinformatics.

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

Henry S. Rzepa, Peter Murray-Rust, Gemma L. Holliday, 2006, J. Chem. Inf. Model..

Launching the Theoretical Crystallography Open Database

Saulius Gražulis, Peter Murray-Rust, Daniel Chateigner, 2014 .

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

Henry S Rzepa, Peter Murray-Rust, Matthew J Harvey, 2015, Journal of Cheminformatics.

Scientific publications in XML - towards a global knowledge base

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2002, Data Sci. J..

Computer analysis of molecular geometry: Part VI: Classification of differences in conformation

Peter Murray-Rust, Peter Murray-Rust, J Raftery, 1985 .

(2S,3S)-2-exo-Bromo-3-endo-hydroxybicyclo[3.2.0]heptan-6-one

R. Glen, Peter Murray-Rust, R. Newton, 1982 .

Crystal and molecular structure of 2-(4-bromophenyl)-r-2,4,4,c-6-tetramethyl-1,3-dioxan

Peter Murray-Rust, F. Riddell, G. M. Kellie, 1972 .

KRISTALL‐ UND MOLEKULARSTRUKTUR VON 2‐(4‐BROM‐PHENYL)‐R‐2,4,4,C‐6‐TETRAMETHYL‐1,3‐DIOXAN

Peter Murray-Rust, F. Riddell, G. Kellie, 1973 .

Crystal and molecular structures of the N,N′-dimethyl-4,4′-bipyridylium (paraquat) salts with the chlorometallate anions CoCl42–, [CuCl2]nn– and PdCl42–

Peter Murray-Rust, C. Prout, 1969 .

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

Henry S. Rzepa, Peter Murray-Rust, Peter Murray-Rust, 2002, Data Sci. J..

Journal publishing and author self-archiving: peaceful co-existence and fruitful collaboration

Charles Oppenheim, Peter Murray-Rust, Nigel Shadbolt, 2005 .

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

Henry S. Rzepa, Peter Murray-Rust, Nico Adams, 2008, J. Chem. Inf. Model..

Facilitating the deposit of experimental chemistry data in institutional repositories: Project SPECTRa

Henry S. Rzepa, Peter Murray-Rust, Jim Downing, 2007 .

Chemistry in Bioinformatics

Henry S. Rzepa, Peter Murray-Rust, John B. O. Mitchell, 2005, BMC Bioinformatics.

Crystallography Open Database: history, development, perspectives

Peter Murray-Rust, W. Kaminsky, S. Gražulis, 2016 .

Protein engineering and design.

John P. Overington, T. Blundell, T. Hubbard, 1989, Philosophical transactions of the Royal Society of London. Series B, Biological sciences.

Engineering Polymer Informatics: Towards The Computer-Aided Design of Polymers

Peter Murray-Rust, Nico Adams, Peter Murray-Rust, 2008 .

Erratum: The BioPAX community standard for pathway data sharing (Nat. Biotechnol. (2010) 28 (935-942)

Kei-Hoi Cheung, Frank Schacherer, Edgar Wingender, 2010 .

Changing computational research. The challenges ahead

Egon L. Willighagen, Peter Murray-Rust, Gaël Varoquaux, 2012, Source Code for Biology and Medicine.