The Blue Obelisk-interoperability in chemical informatics

peer-reviewed research article

The Blue Obelisk-interoperability in chemical informatics is …
instance of (P31):
scholarly articleQ13442814

External links are
P8978DBLP publication IDjournals/jcisd/GuhaHHMRSWW06
P356DOI10.1021/CI050400B
P8608Fatcat IDrelease_kxa5elw5engv5fjz2xdfls6dvu
P932PMC publication ID4878861
P698PubMed publication ID16711717
P5875ResearchGate publication ID7069461

P50authorPeter Murray-RustQ908710
Rajarshi GuhaQ27065426
Christoph SteinbeckQ5111731
Henry S. RzepaQ5727848
Egon WillighagenQ20895241
Geoffrey R. HutchisonQ28946652
Jörg Kurt WegnerQ42783959
P2093author name stringMichael T Howard
P2860cites workThe Cathedral and the BazaarQ467363
Homesteading the NoosphereQ470488
JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical StructuresQ27093381
NMRShiftDB - Constructing a Free Chemical Information System with Open-Source ComponentsQ27156560
Chemical Markup, XML, and the Worldwide Web. 1. Basic PrinciplesQ27783585
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOMQ28837897
van der Waals Volumes and RadiiQ26778457
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsQ27061829
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and BioinformaticsQ27065423
The Ame2003 atomic mass evaluationQ29041394
Binding Energies in Atomic Negative Ions: IIIQ30051067
The case for open-source software in drug discoveryQ36039834
Chirality Codes and Molecular StructureQ45033804
Build vs. buy vs. both: the author describes a hybrid approach to the software implementation process. The concept of 'Both' balances the aspects of Building vs. Buying systems, to optimize the drug discovery laboratory's informatics capabilitiesQ45033951
Coding and Ordering Kekulé StructuresQ45034194
On the perception of molecules from 3D atomic coordinatesQ45034246
A solution for the best rotation to relate two sets of vectorsQ45034417
Van der Waals Radii of ElementsQ45034485
Molecular mechanics parametersQ45034592
Atomic weights of the elements 2001 (IUPAC Technical Report)Q45034899
P433issue3
P407language of work or nameEnglishQ1860
P921main subjectopen scienceQ309823
interoperabilityQ749647
cheminformaticsQ910164
informaticsQ4027615
Blue ObeliskQ4420286
P1104number of pages8
P304page(s)991-8
P577publication date2006-02-22
P1433published inJournal of Chemical Information and ModelingQ3007982
P1476titleThe Blue Obelisk-interoperability in chemical informatics
P478volume46

Reverse relations

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Q42615440TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.
Q27062312The Chemical Information Ontology: provenance and disambiguation for chemical data on the biological semantic web
Q30149558The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Q28743257The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age
Q27144143The SIESTA method; developments and applicability
Q33718933The SMARTCyp cytochrome P450 metabolism prediction server
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Q34061894The interprotein scoring noises in glide docking scores.
Q24318335The metastasis-promoting phosphatase PRL-3 shows activity toward phosphoinositides
Q27671805The prion protein binds thiamine
Q33400937The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding
Q42983154Theoretical targets for TCDD: a bioinformatics approach
Q51599134Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package.
Q46964151Threshold of toxicological concern values for non-genotoxic effects in industrial chemicals: re-evaluation of the Cramer classification
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Q56398200Utilizing open source software to facilitate communication of chemistry at RSC
Q56749500VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
Q27144110Very fast prediction and rationalization of pKa values for protein-ligand complexes
Q50906655Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure.
Q28488055Virtual and biophysical screening targeting the γ-tubulin complex--a new target for the inhibition of microtubule nucleation
Q51617319Virtual decoy sets for molecular docking benchmarks.
Q28475016Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina
Q108811012Virtual screening of inorganic materials synthesis parameters with deep learning
Q38447568Web service infrastructure for chemoinformatics
Q30485497Web-based services for drug design and discovery
Q92942342Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data
Q56993184XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
Q42658650ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
Q38970243Zhankuic acid A as a novel JAK2 inhibitor for the treatment of concanavalin A-induced hepatitis
Q37627728Zhankuic acid A isolated from Taiwanofungus camphoratus is a novel selective TLR4/MD-2 antagonist with anti-inflammatory properties
Q27144102cclib: A library for package-independent computational chemistry algorithms
Q36863324chemf: A purely functional chemistry toolkit
Q39531365eFindSite: Enhanced Fingerprint-Based Virtual Screening Against Predicted Ligand Binding Sites in Protein Models
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Q28244457wwLigCSRre: a 3D ligand-based server for hit identification and optimization
Q47418570xMaP-An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles

Q908710Peter Murray-Rustnotable workP800

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