Works matching IS 17582946 AND DT 2014 AND VI 6 AND IP 1
Results: 79
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0048-0
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- Article
New target prediction and visualization tools incorporating open source molecular fingerprints for TB mobile 2.0.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0038-2
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- Article
InCHlib - interactive cluster heatmap for web applications.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0044-4
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- Article
Quantitative estimation of pesticide-likeness for agrochemical discovery.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0042-6
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- Article
CheS-Mapper 2.0 for visual validation of (Q)SAR models.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0041-7
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- Article
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5
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- Article
A molecular fragment cheminformatics roadmap for mesoscopic simulation.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0045-3
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MORT: a powerful foundational library for computational biology and CADD.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-36
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Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-30
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- Article
Using beta binomials to estimate classification uncertainty for ensemble models.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-34
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- Article
The influence of negative training set size on machine learning-based virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-32
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Efficient enumeration of monocyclic chemical graphs with given path frequencies.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-31
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- Article
Proteochemometric modeling in a Bayesian framework.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-35
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- Article
iDrug: a web-accessible and interactive drug discovery and design platform.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-28
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- Article
In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-33
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- Article
Expanding the fragrance chemical space for virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-27
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- Article
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-29
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- Article
Estimation of acute oral toxicity in rat using local lazy learning.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-26
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- Article
QSAR DataBank - an approach for the digital organization and archiving of QSAR model information.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-25
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- Article
The BioDICE Taverna plugin for clustering and visualization of biological data: a workflow for molecular compounds exploration.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-24
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A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-23
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Chemical named entities recognition: a review on approaches and applications.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-17
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Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-21
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Supervised extensions of chemography approaches: case studies of chemical liabilities assessment.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-20
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- Article
Condorcet and borda count fusion method for ligand-based virtual screening.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-19
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- Article
Usage and applications of SemanticWeb techniques and technologies to support chemistry research.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-18
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- Article
Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-22
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- Article
Experimental validation of FINDSITE<sup>comb</sup> virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-16
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On InChI and evaluating the quality of crossreference links.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-15
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- Article
PharmDock: a pharmacophore-based docking program.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-14
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TCMSP: a database of systems pharmacology for drug discovery from herbalmedicines.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-13
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- Article
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-12
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On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-11
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Cross-validation pitfalls when selecting and assessing regression and classification models.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-10
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- Article
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-5
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- Article
Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-4
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- Article
Efficient ring perception for the chemistry development kit.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-3
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- Article
Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-2
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- Publication type:
- Article
Prediction of novel drug indications using network driven biological data prioritization and integration.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-1
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- Publication type:
- Article
New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0038-2
- By:
- Publication type:
- Article
A generalizable definition of chemical similarity for read-across.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0039-1
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- Publication type:
- Article
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0040-8
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- Publication type:
- Article
CheS-Mapper 2.0 for visual validation of (Q)SAR models.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0041-7
- By:
- Publication type:
- Article
Quantitative estimation of pesticide-likeness for agrochemical discovery.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0042-6
- By:
- Publication type:
- Article
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5
- By:
- Publication type:
- Article
InCHlib - interactive cluster heatmap for web applications.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0044-4
- By:
- Publication type:
- Article
A molecular fragment cheminformatics roadmap for mesoscopic simulation.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0045-3
- By:
- Publication type:
- Article
BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0046-2
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- Publication type:
- Article
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0047-1
- By:
- Publication type:
- Article
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.
- Published in:
- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0048-0
- By:
- Publication type:
- Article