An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling

scientific article published in November 2016

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1080/1062936X.2016.1253611
P698PubMed publication ID27885862

P50authorAntony John WilliamsQ4777220
Kamel MansouriQ43837602
Christopher M GrulkeQ56027760
P2093author name stringA M Richard
R S Judson
P2860cites workAssessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modelingQ44246020
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selectionQ44704169
Global QSAR modeling of logP values of phenethylamines acting as adrenergic alpha-1 receptor agonists.Q48039060
Comparison of different approaches to define the applicability domain of QSAR models.Q51375121
The importance of outlier detection and training set selection for reliable environmental QSAR predictions.Q51964749
Total ranking models by the genetic algorithm variable subset selection (GA-VSS) approach for environmental priority settings.Q51988188
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices.Q52053484
SMILES. 3. DEPICT. Graphical depiction of chemical structuresQ56066313
Principles of QSAR models validation: internal and externalQ56432346
PLS-regression: a basic tool of chemometricsQ56454404
Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural NetworksQ58627502
Evaluation of model predictive ability by external validation techniquesQ58627533
Comments on the Definition of theQ2Parameter for QSAR ValidationQ58627563
A QSAR for Baseline Toxicity: Validation, Domain of Application, and PredictionQ63353707
InChI, the IUPAC International Chemical IdentifierQ21146620
PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprintsQ27065420
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTSQ27902250
ToxCast Chemical Landscape: Paving the Road to 21st Century ToxicologyQ28025527
On Outliers and Activity Cliffs - Why QSAR Often DisappointsQ28649303
Redefining Cheminformatics with Intuitive Collaborative Mobile AppsQ28710562
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling researchQ28748220
CERAPP: Collaborative Estrogen Receptor Activity Prediction ProjectQ28830914
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug developmentQ28842702
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situationQ28842733
Tales from the war on error: the art and science of curating QSAR dataQ30988299
Trust, but Verify II: A Practical Guide to Chemogenomics Data CurationQ31106801
Quantitative structure-activity relationship models for ready biodegradability of chemicalsQ31112383
R-NN curves: an intuitive approach to outlier detection using a distance based methodQ33251335
A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors.Q34304692
Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR bindingQ37350104
CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated ChemicalsQ39551485
Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.Q40917756
P433issue11
P921main subjectautomationQ184199
quantitative structure-activity relationshipQ766383
drug discoveryQ1418791
data curationQ15088675
P304page(s)939-965
P577publication date2016-11-01
P1433published inSAR and QSAR in Environmental ResearchQ15724562
P1476titleAn automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
P478volume27

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