Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
暂无分享,去创建一个
Igor V. Filippov | Egon L. Willighagen | Ola Spjuth | Rajarshi Guha | Robert M. Hanson | Christoph Steinbeck | Peter Murray-Rust | Daniel M. Lowe | Jonathan Alvarsson | David C. Lonie | Nina Jeliazkova | Samuel E. Adams | Dmitry Pavlov | Andrew S. I. D. Lang | Jean-Claude Bradley | Noel M. O'Boyle | Craig A. James | Geoffrey R. Hutchison | Adam L. Tenderholt | Karol M. Langner | Marcus D. Hanwell | Jérôme Pansanel | Kevin J. Theisen | O. Spjuth | C. Steinbeck | R. Guha | Egon Willighagen | Peter Murray-Rust | G. Hutchison | Dmitry Pavlov | J. Bradley | J. Pansanel | M. Hanwell | N. Jeliazkova | S. E. Adams | R. M. Hanson | K. Langner | I. V. Filippov | Jonathan Alvarsson | A. S. Lang | Craig A. James
[1] Worth Andrew,et al. Open Source Tools For Read Across And Category Formation , 2010 .
[2] Christoph Steinbeck,et al. Chemical Entities of Biological Interest: an update , 2009, Nucleic Acids Res..
[3] Gernot Frenking,et al. Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals , 1995 .
[4] Peter Murray-Rust,et al. Chemical Name to Structure: OPSIN, an Open Source Solution , 2011, J. Chem. Inf. Model..
[5] Egon L. Willighagen,et al. The Blue Obelisk—Interoperability in Chemical Informatics , 2006, J. Chem. Inf. Model..
[6] Anita R. Maguire,et al. Confab - Systematic generation of diverse low-energy conformers , 2011, J. Cheminformatics.
[7] J. Rigaudy,et al. Nomenclature of organic chemistry , 1979 .
[8] Christoph Steinbeck,et al. NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database. , 2004, Phytochemistry.
[9] John P. Overington. ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr. , 2009, Journal of computer-aided molecular design.
[10] Noel M. O'Boyle,et al. cclib: A library for package‐independent computational chemistry algorithms , 2008, J. Comput. Chem..
[11] Wendy A. Warr,et al. ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI) , 2009, J. Comput. Aided Mol. Des..
[12] W. Goddard,et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .
[13] Nina Jeliazkova,et al. Chapter 17:Open Source Tools for Read-Across and Category Formation , 2010 .
[14] Rajarshi Guha,et al. Web Service Infrastructure for Chemoinformatics , 2007, J. Chem. Inf. Model..
[15] Judith C. Madden,et al. In silico toxicology : principles and applications , 2010 .
[16] Christoph Steinbeck,et al. OrChem - An open source chemistry search engine for Oracle® , 2009, J. Cheminformatics.
[17] Meredith Ayers,et al. ChemSpider: The Free Chemical Database , 2012 .
[18] Egon L. Willighagen,et al. Resource description framework technologies in chemistry , 2011, J. Cheminformatics.
[19] W. H. Powell,et al. A guide to IUPAC nomenclature of organic compounds : recommendations 1993 , 1994 .
[20] Egon L. Willighagen,et al. XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services , 2009, BMC Bioinformatics.
[21] Egon Willighagen,et al. Groovy Cheminformatics with the Chemistry Development Kit , 2011 .
[22] G. Patlewicz,et al. An evaluation of the implementation of the Cramer classification scheme in the Toxtree software , 2008, SAR and QSAR in environmental research.
[23] Egon L. Willighagen,et al. CDK-Taverna: an open workflow environment for cheminformatics , 2010, BMC Bioinformatics.
[24] Egon L. Willighagen,et al. The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics , 2003, J. Chem. Inf. Comput. Sci..
[25] Michael H Abraham,et al. Prediction of solubility of drugs and other compounds in organic solvents. , 2010, Journal of pharmaceutical sciences.
[26] W. Delano. The case for open-source software in drug discovery. , 2005, Drug discovery today.
[27] David C. Lonie,et al. XtalOpt: An open-source evolutionary algorithm for crystal structure prediction , 2011, Comput. Phys. Commun..
[28] Egon L. Willighagen,et al. Bioclipse: an open source workbench for chemo- and bioinformatics , 2007, BMC Bioinformatics.
[29] Noel M. O'Boyle,et al. Cinfony – combining Open Source cheminformatics toolkits behind a common interface , 2008, Chemistry Central journal.
[30] Nina Jeliazkova,et al. AMBIT RESTful web services: an implementation of the OpenTox application programming interface , 2011, J. Cheminformatics.
[31] Cameron Neylon,et al. Collaboration Using Open Notebook Science in Academia , 2011 .
[32] Antony J. Williams,et al. Open Notebook Science Challenge Solubilities of Organic Compounds in , 2010 .
[33] Peter Murray-Rust,et al. CIFXML: a schema and toolkit for managing CIFs in XML , 2011 .
[34] Matthew T Stahl. Open-source software: not quite endsville. , 2005, Drug discovery today.
[35] Carole A. Goble,et al. Taverna: a tool for building and running workflows of services , 2006, Nucleic Acids Res..
[36] Bernard H. Munos,et al. Can open-source R&D reinvigorate drug research? , 2006, Nature Reviews Drug Discovery.
[37] Ola Spjuth,et al. Brunn: An open source laboratory information system for microplates with a graphical plate layout design process , 2011, BMC Bioinformatics.
[38] C. Steinbeck,et al. Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics. , 2006, Current pharmaceutical design.
[39] Bin Chen,et al. Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data , 2010, BMC Bioinformatics.
[40] Henry S. Rzepa,et al. Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles , 1999, J. Chem. Inf. Comput. Sci..
[41] Egon L. Willighagen,et al. Bioclipse 2: A scriptable integration platform for the life sciences , 2009, BMC Bioinformatics.
[42] Rainer Schrader,et al. Small Molecule Subgraph Detector (SMSD) toolkit , 2009, J. Cheminformatics.
[43] Antony J. Williams,et al. Beautifying Data in the Real World , 2010 .
[44] Peter Murray-Rust,et al. ChemicalTagger: A tool for semantic text-mining in chemistry , 2011, J. Cheminformatics.
[45] Mark Watson,et al. Optimizing the use of open-source software applications in drug discovery. , 2006, Drug discovery today.
[46] Henry S. Rzepa,et al. Chemical Markup, XML, and the World Wide Web. 4. CML Schema , 2003, J. Chem. Inf. Comput. Sci..
[47] Egon L. Willighagen,et al. Towards interoperable and reproducible QSAR analyses: Exchange of datasets , 2010, J. Cheminformatics.
[48] Robert M. Hanson,et al. Jmol – a paradigm shift in crystallographic visualization , 2010 .