Works matching IS 17582946 AND DT 2013 AND VI 5 AND IP 1
Results: 50
Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-47
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- Article
CH5M3D: an HTML5 program for creating 3D molecular structures.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-46
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- Article
International chemical identifier for reactions (RInChI).
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 2, doi. 10.1186/1758-2946-5-45
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- Article
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-42
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- Article
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-41
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- Article
MONA -- Interactive manipulation of molecule collections.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-38
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- Article
Full "Laplacianised" posterior naive Bayesian algorithm.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-37
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- Article
LeView: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-40
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- Article
MOLE 2.0: advanced approach for analysis of biomacromolecular channels.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-39
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- Article
The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-36
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- Article
Rubabel: wrapping open Babel with Ruby.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-35
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- Article
A big data approach to the ultra-fast prediction of DFT-calculated bond energies.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-34
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- Article
Predicting the protein targets for athletic performance-enhancing substances.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-31
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- Publication type:
- Article
Inferring multi-target QSAR models with taxonomy-based multi-task learning.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-33
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- Article
Cheminformatics for the masses: a chance to increase educational opportunities for the next generation of cheminformaticians.
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- 2013
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- Publication type:
- Editorial
Drug repositioning: amachine-learning approach through data integration.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-30
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- Article
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-25
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- Article
The ChEMBL database as linked open data.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-23
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- Article
Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Williams and Kirill Blinov.
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- 2013
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- Publication type:
- Book Review
HIM-herbal ingredients in-vivo metabolism database.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-28
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- Publication type:
- Article
Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-27
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- Article
Open-source platform to benchmark fingerprints for ligand-based virtual screening.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-26
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- Article
Using Pareto points for model identification in predictive toxicology.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-16
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- Publication type:
- Article
Applications of the InChI in cheminformatics with the CDK and Bioclipse.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-14
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- Article
JSME: a free molecule editor in JavaScript.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-24
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- Article
In-silico design of computational nucleic acids for molecular information processing.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-22
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- Article
A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-21
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- Article
Mining basic active structures from a large-scale database.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-15
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- Article
Extracting and connecting chemical structures from text sources using chemicalize.org.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-20
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- Article
Predicting pK<sub>a</sub> values from EEM atomic charges.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-18
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- Article
Computational mass spectrometry for small molecules.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-12
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- Article
The influence of the inactives subset generation on the performance of machine learning methods.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-17
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- Article
Druggable chemical space and enumerative combinatorics.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-19
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- Article
TB Mobile: a mobile app for anti-tuberculosis molecules with known targets.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-13
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- Article
UniChem: a unified chemical structure cross-referencing and identifier tracking system.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-3
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- Article
InChI in the wild: an assessment of InChIKey searching in Google.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-10
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- Article
Dragon exploration system on marine sponge compounds interactions.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-11
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- Article
Enhanced ranking of PknB Inhibitors using data fusion methods.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-2
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- Article
Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-9
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- Article
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-8
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- Publication type:
- Article
Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-5
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- Publication type:
- Article
InChI - the worldwide chemical structure identifier standard.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-7
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- Publication type:
- Article
Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-4
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- Article
First steps towards semantic descriptions of electronic laboratory notebook records.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-52
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- Article
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-51
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- Article
Improving structural similarity based virtual screening using background knowledge.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-50
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- Article
Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-49
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- Article
Molecule database framework: a framework for creating database applications with chemical structure search capability.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-48
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- Article
Chemical datuments as scientific enablers.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-6
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- Publication type:
- Article
PubChem3D: conformer ensemble accuracy.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-1
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- Publication type:
- Article