Works matching IS 17582946 AND DT 2012 AND VI 4 AND IP 1
Results: 39
chem<sup>f</sup>: A purely functional chemistry toolkit.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-38
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Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-13
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HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-25
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Automated compound classification using a chemical ontology.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 40, doi. 10.1186/1758-2946-4-40
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InChIKey collision resistance: an experimental testing.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 39, doi. 10.1186/1758-2946-4-39
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Voting-based consensus clustering for combining multiple clusterings of chemical structures.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 37, doi. 10.1186/1758-2946-4-37
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Review of "Statistical Modelling of Molecular Descriptors in QSAR/QSPR"
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 36, doi. 10.1186/1758-2946-4-36
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Consistency of systematic chemical identifiers within and between small-molecule databases.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 35, doi. 10.1186/1758-2946-4-35
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InChI: a user's perspective.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 34, doi. 10.1186/1758-2946-4-34
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InChI: connecting and navigating chemistry.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 33, doi. 10.1186/1758-2946-4-33
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Simulating the drug discovery pipeline: a Monte Carlo approach.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 32, doi. 10.1186/1758-2946-4-32
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Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 31, doi. 10.1186/1758-2946-4-31
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Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 28, doi. 10.1186/1758-2946-4-28
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A rule-based algorithm for automatic bond type perception.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 26, doi. 10.1186/1758-2946-4-26
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mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LAT<sub>E</sub>X code.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 24, doi. 10.1186/1758-2946-4-24
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Template-based combinatorial enumeration of virtual compound libraries for lipids.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 23, doi. 10.1186/1758-2946-4-23
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OMG: Open Molecule Generator.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 21, doi. 10.1186/1758-2946-4-21
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Mining collections of compounds with Screening Assistant 2.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 20, doi. 10.1186/1758-2946-4-20
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FragVLib a free database mining software for generating "Fragment-based Virtual Library" using pocket similarity search of ligand-receptor complexes.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 18, doi. 10.1186/1758-2946-4-18
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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 17, doi. 10.1186/1758-2946-4-17
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Semantic physical science.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 14, doi. 10.1186/1758-2946-4-14
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In-silico predictive mutagenicity model generation using supervised learning approaches.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 10, doi. 10.1186/1758-2946-4-10
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The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 15, doi. 10.1186/1758-2946-4-15
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Fast rule-based bioactivity prediction using associative classification mining.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 29, doi. 10.1186/1758-2946-4-29
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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 22, doi. 10.1186/1758-2946-4-22
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Applied and implied semantics in rystallographic publishing.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 19, doi. 10.1186/1758-2946-4-19
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Computational analysis and predictive modeling of small molecule modulators of microRNA.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 16, doi. 10.1186/1758-2946-4-16
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USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 27, doi. 10.1186/1758-2946-4-27
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Building an R&D chemical registration system.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 11, doi. 10.1186/1758-2946-4-11
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A chemical specialty semantic network for the Unified Medical Language System.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 9, doi. 10.1186/1758-2946-4-9
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The Molecule Cloud--compact visualization of large collections of molecules.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 12, doi. 10.1186/1758-2946-4-12
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- Article
Structure-based classification and ontology in chemistry.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 8, doi. 10.1186/1758-2946-4-8
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- Article
Blind trials of computer-assisted structure elucidation software.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 5, doi. 10.1186/1758-2946-4-5
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- Article
CheS-Mapper - Chemical Space Mapping and Visualization in 3D.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 7, doi. 10.1186/1758-2946-4-7
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- Article
Improving integrative searching of systems chemical biology data using semantic annotation.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 6, doi. 10.1186/1758-2946-4-6
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- Article
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinaselike chemical space.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 4, doi. 10.1186/1758-2946-4-4
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- Article
LICSS - a chemical spreadsheet in microsoft excel.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 3, doi. 10.1186/1758-2946-4-3
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- Article
Predicting the mechanism of phospholipidosis.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 2, doi. 10.1186/1758-2946-4-2
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- Article
Making SharePoint® Chemically Aware™.
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- Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-1
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