Works matching IS 17582946 AND DT 2015 AND VI 7 AND IP 1
Results: 49
Standards-based curation of a decade-old digital repository dataset of molecular information.
- Published in:
- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0093-3
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- Publication type:
- Article
InChI, the IUPAC International Chemical Identifier.
- Published in:
- 2015
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- Publication type:
- Product Review
BCL::CONF: small molecule conformational sampling using a knowledge based rotamer library.
- Published in:
- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0095-1
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- Article
Modeling enzyme-ligand binding in drug discovery.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0096-0
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- Article
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0097-z
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- Article
Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0092-4
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- Publication type:
- Article
A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0091-5
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- Publication type:
- Article
The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0072-8
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- Publication type:
- Article
PubChem structure-activity relationship (SAR) clusters.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0070-x
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- Publication type:
- Article
Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0078-2
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- Publication type:
- Article
InChI, the IUPAC International Chemical Identifier.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0068-4
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- Publication type:
- Article
Synergy Maps: exploring compound combinations using network-based visualization.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0090-6
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- Publication type:
- Article
Optimizing drug–target interaction prediction based on random walk on heterogeneous networks.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0089-z
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- Publication type:
- Article
Robust optimization of SVM hyperparameters in the classification of bioactive compounds.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0088-0
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- Publication type:
- Article
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0087-1
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- Publication type:
- Article
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0086-2
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- Publication type:
- Article
PubChem atom environments.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0076-4
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- Publication type:
- Article
Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0081-7
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- Publication type:
- Article
ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0085-3
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- Publication type:
- Article
PubChemRDF: towards the semantic annotation of PubChem compound and substance databases.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0084-4
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- Publication type:
- Article
QSAR DataBank repository: open and linked qualitative and quantitative structure--activity relationship models.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0082-6
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- Publication type:
- Article
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0083-5
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- Publication type:
- Article
A practical Java tool for small-molecule compound appraisal.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0079-1
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- Publication type:
- Article
SANCDB: a South African natural compound database.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0080-8
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- Publication type:
- Article
ChemDIS: a chemical-disease inference system based on chemical-protein interactions.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0077-3
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- Publication type:
- Article
Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0075-5
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- Publication type:
- Article
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0074-6
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- Publication type:
- Article
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0069-3
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- Publication type:
- Article
A multi-label approach to target prediction taking ligand promiscuity into account.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0071-9
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- Publication type:
- Article
WikiHyperGlossary (WHG): an information literacy technology for chemistry documents.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0073-7
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- Publication type:
- Article
Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0067-5
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- Publication type:
- Article
Quantitative modeling of dose-response and drug combination based on pathway network.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0066-6
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- Publication type:
- Article
SpeckTackle: JavaScript charts for spectroscopy.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0065-7
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- Publication type:
- Article
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0063-9
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- Publication type:
- Article
Multiple conformational states in retrospective virtual screening - homology models vs. crystal structures: beta-2 adrenergic receptor case study.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0062-x
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- Publication type:
- Article
Luscus: molecular viewer and editor for MOLCAS.
- Published in:
- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0060-z
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- Publication type:
- Article
Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0059-5
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- Publication type:
- Article
Creation of a free, Internet-accessible database: the Multiple Target Ligand Database.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0064-8
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- Publication type:
- Article
Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0056-8
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- Publication type:
- Article
Systems biology approaches for advancing the discovery of effective drug combinations.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0055-9
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- Publication type:
- Article
Predicting volume of distribution with decision tree-based regression methods using predicted tissue:plasma partition coefficients.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0054-x
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- Publication type:
- Article
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-014-0049-z
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- Publication type:
- Article
Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0061-y
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- Publication type:
- Article
eTOXlab, an open source modeling framework for implementing predictive models in production environments.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0058-6
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- Publication type:
- Article
Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0057-7
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- Publication type:
- Article
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
- Published in:
- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-014-0049-z
- By:
- Publication type:
- Article
When drug discovery meets web search: Learning to Rank for ligand-based virtual screening.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0052-z
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- Publication type:
- Article
Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0053-y
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- Publication type:
- Article
A ranking method for the concurrent learning of compounds with various activity profiles.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-014-0050-6
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- Publication type:
- Article