Volume 5, issue 1, December 2013
52 articles in this issue
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CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology
Authors (first, second and last of 5)
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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
Authors (first, second and last of 5)
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Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
Authors (first, second and last of 5)
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Visualizing chemical structure-subcellular localization relationships using fluorescent small molecules as probes of cellular transport
Authors (first, second and last of 4)
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Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods
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Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
Authors (first, second and last of 8)
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Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
Authors (first, second and last of 6)
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LeView: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions
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MOLE 2.0: advanced approach for analysis of biomacromolecular channels
Authors (first, second and last of 9)
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The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites
Authors (first, second and last of 10)
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Inferring multi-target QSAR models with taxonomy-based multi-task learning
Authors (first, second and last of 5)
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Drug repositioning: a machine-learning approach through data integration
Authors (first, second and last of 7)
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Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions
Authors (first, second and last of 4)
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From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language
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The influence of the inactives subset generation on the performance of machine learning methods
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Applications of the InChI in cheminformatics with the CDK and Bioclipse
Authors (first, second and last of 4)
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Dragon exploration system on marine sponge compounds interactions
Authors (first, second and last of 4)
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InChI in the wild: an assessment of InChIKey searching in Google
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InChI - the worldwide chemical structure identifier standard
Authors (first, second and last of 5)
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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
Authors (first, second and last of 8)
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UniChem: a unified chemical structure cross-referencing and identifier tracking system
Authors (first, second and last of 10)
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