Using Graph Indices for the Analysis and Comparison of Chemical Datasets

scientific article published on 9 September 2013

Using Graph Indices for the Analysis and Comparison of Chemical Datasets is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1002/MINF.201300076
P698PubMed publication ID27480235

P50authorAlexander TropshaQ4720252
Denis FourchesQ29460345
P2860cites workExploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticlesQ37833114
Scoring protein interaction decoys using exposed residues (SPIDER): a novel multibody interaction scoring function based on frequent geometric patterns of interfacial residuesQ42257042
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformisQ42646937
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selectionQ44704169
Navigating high-dimensional activity landscapes: design and application of the ligand-target differentiation map.Q47386755
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity SetQ54376695
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Substructural fragments: an universal language to encode reactions, molecular and supramolecular structuresQ54376746
Handbook of Molecular DescriptorsQ62968825
Chemical Similarity SearchingQ28090770
Quantitative nanostructure-activity relationship modelingQ28385022
Best Practices for QSAR Model Development, Validation, and ExploitationQ28649930
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling researchQ28748220
Global mapping of pharmacological spaceQ29615876
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development.Q30378289
Chemography: the art of navigating in chemical space.Q30986108
Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screeningQ33323614
Graph mining for SAR transfer seriesQ34204784
Chemoinformatics: a new field with a long traditionQ36264187
Quantifying the relationships among drug classesQ37294973
Similarity searching using 2D structural fingerprintsQ37788600
P433issue9-10
P407language of work or nameEnglishQ1860
P921main subjectdata setQ1172284
P304page(s)827-842
P577publication date2013-09-09
P1433published inMolecular InformaticsQ3319476
P1476titleUsing Graph Indices for the Analysis and Comparison of Chemical Datasets
P478volume32

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cites work (P2860)
Q48230351An automated framework for QSAR model building.
Q64963243Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling.
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Q85323813Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity
Q27702518Comprehensive characterization of the Published Kinase Inhibitor Set
Q30697560Data set modelability by QSAR
Q30873834Design and characterization of chemical space networks for different compound data sets
Q86320243Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures
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Q38899445Lessons learned from the design of chemical space networks and opportunities for new applications
Q54373716Machine learning in chemoinformatics and drug discovery.

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