Found: 75
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Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0186-7
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- Article
ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0175-x
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- Article
osFP: a web server for predicting the oligomeric states of fluorescent proteins.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0185-8
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- Article
Utilizing maximal frequent itemsets and social network analysis for HIV data analysis.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0184-9
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- Article
Mapping the 3D structures of small molecule binding sites.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0180-0
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- Article
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0182-y
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- Article
Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0183-x
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- Article
Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0179-6
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- Article
Programmatic conversion of crystal structures into 3D printable files using Jmol.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0181-z
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- Article
LA-iMageS: a software for elemental distribution bioimaging using LA-ICP-MS data.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0178-7
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- Article
Consensus Diversity Plots: a global diversity analysis of chemical libraries.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0176-9
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- Article
DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0177-8
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- Article
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0174-y
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- Article
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0163-1
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- Article
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0173-z
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- Article
Recognizing chemicals in patents: a comparative analysis.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0172-0
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- Article
Multi‑level meta‑workflows: new concept for regularly occurring tasks in quantum chemistry.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0169-8
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- Article
Benchmark of four popular virtual screening programs: construction of the active/ decoy dataset remains a major determinant of measured performance.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0167-x
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- Article
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0171-1
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- Article
The Open Spectral Database: an open platform for sharing and searching spectral data.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0170-2
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- Article
SciData: a data model and ontology for semantic representation of scientific data.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0168-9
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- Article
Improving chemical disease relation extraction with rich features and weakly labeled data.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0165-z
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Computational methods for prediction of in vitro effects of new chemical structures.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0162-2
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Jmol SMILES and Jmol SMARTS: specifications and applications.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0160-4
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- Article
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0159-x
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- Article
An ensemble model of QSAR tools for regulatory risk assessment.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0164-0
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- Article
XMetDB: an open access database for xenobiotic metabolism.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0161-3
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- Article
Ligand-based virtual screening interface between PyMOL and LiSiCA.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0157-z
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- Article
Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0158-y
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- Article
Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0154-2
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Post-acquisition iltering of salt cluster artefacts for LC-MS based human metabolomic studies.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0156-0
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- Article
Molmil: a molecular viewer for the PDB and beyond.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0155-1
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- Article
ILPC: simple chemometric tool supporting the design of ionic liquids.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0152-4
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- Article
An activity canyon characterization of the pharmacological topography.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0153-3
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- Article
Large-scale ligand-based predictive modelling using support vector machines.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0151-5
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Terminology spectrum analysis of natural-language chemical documents: term-like phrases retrieval routine.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0136-4
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bSiteFinder, an improved protein-binding sites prediction server based on structural alignment: more accurate and less time-consuming.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0149-z
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Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0150-6
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- Article
Comparing structural fingerprints using a literature-based similarity benchmark.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0148-0
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- Article
Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associations.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0147-1
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BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0146-2
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- Article
IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0141-7
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Literature information in PubChem: associations between PubChem records and scientific articles.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0142-6
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- Article
Advanced SPARQL querying in small molecule databases.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0144-4
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- Article
Are the physicochemical properties of antibacterial compounds really different from other drugs?
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0143-5
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Badapple: promiscuity patterns from noisy evidence.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0137-3
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Erratum to: Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.
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- 2016
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- Erratum
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0139-1
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- Article
'Ask Ernö': a self-learning tool for assignment and prediction of nuclear magnetic resonance spectra.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0134-6
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- Article
Web-based 3D-visualization of the DrugBank chemical space.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0138-2
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- Article