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Definition and Detection of Outliers in Chemical Space
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines
inferredcites →https://doi.org/10.1002/qsar.200390032openalex-snapshot
Dimension related distance and its application in QSAR/QSPR model error estimation
inferredcites →https://doi.org/10.1007/11428831_122openalex-snapshot
Density-Based Spatial Outliers Detecting
inferredcites →https://doi.org/10.1007/978-1-4757-0450-1openalex-snapshot
Pattern Recognition with Fuzzy Objective Function Algorithms
inferredcites →https://doi.org/10.1007/s101150200013openalex-snapshot
FindOut : Finding Outliers in Very Large Datasets
inferredcites →https://doi.org/10.1007/s10462-004-4304-yopenalex-snapshot
A Survey of Outlier Detection Methodologies
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Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes
inferredcites →https://doi.org/10.1016/j.bmc.2005.05.002openalex-snapshot
An approach toward the problem of outliers in QSAR
inferredcites →https://doi.org/10.1016/j.chemosphere.2005.07.002openalex-snapshot
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
inferredcites →https://doi.org/10.1016/j.jmgm.2004.03.003openalex-snapshot
Generation of QSAR sets with a self-organizing map
inferredcites →https://doi.org/10.1016/j.jmgm.2005.03.003openalex-snapshot
Assessing the reliability of a QSAR model's predictions
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Predicting genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices
inferredcites →https://doi.org/10.1016/s0027-5107(97)00045-6openalex-snapshot
Overview of carcinogenic heterocyclic amines
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Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors
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The in silico world of virtual libraries
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Structure-based virtual screening: an overview
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New Diversity Calculations Algorithms Used for Compound Selection
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Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools
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Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci050212lopenalex-snapshot
Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)
inferredcites →https://doi.org/10.1021/ci050403oopenalex-snapshot
Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing
inferredcites →https://doi.org/10.1021/ci060013hopenalex-snapshot
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
inferredcites →https://doi.org/10.1021/ci960028nopenalex-snapshot
Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?
inferredcites →https://doi.org/10.1021/ci980138popenalex-snapshot
Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods
inferredcites →https://doi.org/10.1021/ci990437uopenalex-snapshot
Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis
inferredcites →https://doi.org/10.1021/cr9901079openalex-snapshot
Quantitative Structure−Activity Relationships of Mutagenic and Carcinogenic Aromatic Amines
inferredcites →https://doi.org/10.1021/tx0155045openalex-snapshot
Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds to the Fathead Minnow (Pimephales promelas) Using a Group Contribution Method
inferredcites →https://doi.org/10.1021/tx025589popenalex-snapshot
Structure−Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis
inferredcites →https://doi.org/10.1021/tx049665vopenalex-snapshot
An Automated Group Contribution Method in Predicting Aquatic Toxicity: The Diatomic Fragment Approach
inferredcites →https://doi.org/10.1021/tx0601814openalex-snapshot
Top-Priority Fragment QSAR Approach in Predicting Pesticide Aquatic Toxicity
inferredcites →https://doi.org/10.1093/bioinformatics/btl027openalex-snapshot
Enhancing instance-based classification with local density: a new algorithm for classifying unbalanced biomedical data
inferredcites →https://doi.org/10.1109/icdm.2002.1184035openalex-snapshot
A comparative study of RNN for outlier detection in data mining
inferredcites →https://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferredcites →https://doi.org/10.1177/026119290503300508openalex-snapshot
QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review
inferredcites →https://doi.org/10.1289/ehp.5758openalex-snapshot
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
inferredcites →https://doi.org/10.1289/txg.7125openalex-snapshot
Assessment of Prediction Confidence and Domain Extrapolation of Two Structure–Activity Relationship Models for Predicting Estrogen Receptor Binding Activity
inferredcites →https://doi.org/10.2174/1386207024607338openalex-snapshot
Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
inferredcites →https://doi.org/10.2174/1573409052952224openalex-snapshot
Kohonen Artificial Neural Network and Counter Propagation Neural Network in Molecular Structure-Toxicity Studies
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1007/978-1-61779-965-5_9openalex-snapshot
Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-array and Gene Expression Data
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.05.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci400130nopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci900313uopenalex-snapshot
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inferred← citeshttps://doi.org/10.1371/journal.pone.0090689openalex-snapshot
In Silico Prediction of Inhibition of Promiscuous Breast Cancer Resistance Protein (BCRP/ABCG2)
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Advances in computational methods to predict the biological activity of compounds
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A review of the electrophilic reaction chemistry involved in covalent DNA binding
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