相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
Ann M. Richard et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2016)
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Kamel Mansouri et al.
ENVIRONMENTAL HEALTH PERSPECTIVES (2016)
Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation
Denis Fourches et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
Igor V. Tetko et al.
JOURNAL OF CHEMINFORMATICS (2016)
Open Source Bayesian Models. 2. Mining a Big Dataset To Create and Validate Models with ChEMBL
Alex M. Clark et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Tales from the war on error: the art and science of curating QSAR data
Marvin Waldman et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
InChI, the IUPAC International Chemical Identifier
Stephen R. Heller et al.
JOURNAL OF CHEMINFORMATICS (2015)
Quantitative Structure-Activity Relationship Models for Ready Biodegradability of Chemicals
Kamel Mansouri et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
Svetoslav H. Slavov et al.
JOURNAL OF CHEMINFORMATICS (2013)
Global QSAR modeling of LogP values of phenethylamines acting as adrenergic alpha-1 receptor agonists
Mukesh Yadav et al.
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES (2013)
Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling
Kamel Mansouri et al.
CHEMOSPHERE (2012)
Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation
Antony J. Williams et al.
DRUG DISCOVERY TODAY (2012)
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps
Alex M. Clark et al.
MOLECULAR INFORMATICS (2012)
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
Faizan Sahigara et al.
MOLECULES (2012)
Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural Networks
Davide Ballabio et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2011)
PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints
Chun Wei Yap
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals
Barun Bhhatarai et al.
MOLECULAR INFORMATICS (2011)
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
Denis Fourches et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Evaluation of model predictive ability by external validation techniques
Viviana Consonni et al.
JOURNAL OF CHEMOMETRICS (2010)
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development
Sean Ekins et al.
LAB ON A CHIP (2010)
Comments on the Definition of the Q2 Parameter for QSAR Validation
Viviana Consonni et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Repeated double cross validation
Peter Filzmoser et al.
JOURNAL OF CHEMOMETRICS (2009)
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection
Igor V. Tetko et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Are the Chemical Structures in Your QSAR Correct?
Douglas Young et al.
QSAR & COMBINATORIAL SCIENCE (2008)
Principles of QSAR models validation: internal and external
Paola Gramatica
QSAR & COMBINATORIAL SCIENCE (2007)
R-NN curves:: An intuitive approach to outlier detection using a distance based method
Rajarshi Guha et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
E Furusjö et al.
CHEMOSPHERE (2006)
A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors
L Moln r et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2004)
A QSAR for baseline toxicity:: Validation, domain of application, and prediction
T Öberg
CHEMICAL RESEARCH IN TOXICOLOGY (2004)
Total ranking models by the genetic algorithm variable subset selection (GA-VSS) approach for environmental priority settings
M Pavan et al.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2004)
PLS-regression:: a basic tool of chemometrics
S Wold et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2001)
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices
IV Tetko et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)