Works matching IS 17582946 AND DT 2016 AND VI 8
Results: 75
Web-based 3D-visualization of the DrugBank chemical space.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0138-2
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- Publication type:
- Article
A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0133-7
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- Publication type:
- Article
libChEBI: an API for accessing the ChEBI database.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0123-9
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- Publication type:
- Article
Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0122-x
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- Publication type:
- Article
Effects of using structured templates for recalling chemistry experiments.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0118-6
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- Publication type:
- Article
Ligand cluster-based protein network and ePlatton, a multi-target ligand finder.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0135-5
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- Publication type:
- Article
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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- Publication type:
- Article
11th German Conference on Chemoinformatics (GCC 2015).
- Published in:
- 2016
- Publication type:
- Conference Paper/Materials
Collaborative decision support and documentation in chemical safety with KnowSEC.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0132-8
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- Publication type:
- Article
Improving chemical similarity ensemble approach in target prediction.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0130-x
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- Publication type:
- Article
11th German Conference on Chemoinformatics (GCC 2015).
- Published in:
- 2016
- By:
- Publication type:
- Abstract
Geomfinder: a multi-feature identifier of similar three-dimensional protein patterns: a ligand-independent approach.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0131-9
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- Publication type:
- Article
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0129-3
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- Publication type:
- Article
Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0127-5
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- Publication type:
- Article
DASPfind: new efficient method to predict drug-target interactions.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0128-4
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- Publication type:
- Article
GPURFSCREEN: a GPU based virtual screening tool using random forest classifier.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0124-8
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- Publication type:
- Article
A graph-based approach to construct target-focused libraries for virtual screening.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0126-6
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- Publication type:
- Article
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/S13321-016-0125-7
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- Publication type:
- Article
Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0120-z
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- Publication type:
- Article
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0117-7
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- Publication type:
- Article
MetFrag relaunched: incorporating strategies beyond in silico fragmentation.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0115-9
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- Publication type:
- Article
How frequently do clusters occur in hierarchical clustering analysis? A graph theoretical approach to studying ties in proximity.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0114-x
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- Publication type:
- Article
Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0121-y
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- Publication type:
- Article
vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available.
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- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0112-z
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- Publication type:
- Article
Fragmentation trees reloaded.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0116-8
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- Publication type:
- Article
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0113-y
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- Publication type:
- Article
Scaffold analysis of PubChem database as background for hierarchical scaffold-based visualization.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0186-7
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0182-y
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Programmatic conversion of crystal structures into 3D printable files using Jmol.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0181-z
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- Publication type:
- 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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- Publication type:
- Article
DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0177-8
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- Publication type:
- 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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- Publication type:
- Article
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0174-y
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- Publication type:
- Article
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0163-1
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- Publication type:
- Article
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0173-z
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Benchmark of four popular virtual screening programs: construction of the active/ decoy dataset remains a major determinant of measured performance.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0167-x
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- Publication type:
- Article
The Open Spectral Database: an open platform for sharing and searching spectral data.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0170-2
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- Publication type:
- Article
SciData: a data model and ontology for semantic representation of scientific data.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0168-9
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- Publication type:
- Article
Improving chemical disease relation extraction with rich features and weakly labeled data.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0165-z
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- Publication type:
- Article
Computational methods for prediction of in vitro effects of new chemical structures.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0162-2
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- Publication type:
- Article
Jmol SMILES and Jmol SMARTS: specifications and applications.
- Published in:
- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0160-4
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- Publication type:
- Article