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Supervised Self-Organizing Maps in Drug Discovery. 2. Improvements in Descriptor Selection and Model Validation

https://doi.org/10.1021/ci0500841
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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On the selection of the training set in environmental QSAR analysis when compounds are clustered
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Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit künstlichen neuronalen Netzen
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Synthese von natürlich vorkommendem (−)‐Calyculin A
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Neural Networks in Chemistry
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Comparison of Forward Selection, Backward Elimination, and Generalized Simulated Annealing for Variable Selection
inferredcites →https://doi.org/10.1007/978-3-642-56927-2openalex-snapshot
Self-Organizing Maps
inferredcites →https://doi.org/10.1016/0734-189x(86)90086-1openalex-snapshot
Handbook of pattern recognition and image processing
inferredcites →https://doi.org/10.1016/s0169-7439(98)00167-1openalex-snapshot
Validation and verification of regression in small data sets
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The Data Analysis Handbook
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Beware of q2!
inferredcites →https://doi.org/10.1021/ar50020a002openalex-snapshot
Quantitative approach to biochemical structure-activity relationships
inferredcites →https://doi.org/10.1021/ci00023a011openalex-snapshot
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
inferredcites →https://doi.org/10.1021/ci010329jopenalex-snapshot
An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity
inferredcites →https://doi.org/10.1021/ci0342472openalex-snapshot
The Problem of Overfitting
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferredcites →https://doi.org/10.1021/jm010488uopenalex-snapshot
Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods
inferredcites →https://doi.org/10.1021/jm0105427openalex-snapshot
Antitumor Agents. 213. Modeling of Epipodophyllotoxin Derivatives Using Variable SelectionkNearest Neighbor QSAR Method
inferredcites →https://doi.org/10.1021/jm020491topenalex-snapshot
Development and Validation of k-Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates
inferredcites →https://doi.org/10.1021/jm980032lopenalex-snapshot
Synthesis and Quantitative Structure−Activity Relationships of N-(1-Benzylpiperidin-4-yl)phenylacetamides and Related Analogues as Potent and Selective σ1 Receptor Ligands
inferredcites →https://doi.org/10.1111/j.2517-6161.1974.tb00994.xopenalex-snapshot
Cross-Validatory Choice and Assessment of Statistical Predictions
inferredcites →https://doi.org/10.1126/science.220.4598.671openalex-snapshot
Optimization by Simulated Annealing
inferredcites →https://doi.org/10.1126/science.6403986openalex-snapshot
Bone Cell Differentiation and Growth Factors
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Adaptive Control Processes
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Self-organizing neural network for modeling 3D QSAR of colchicinoids.
inferredcites →https://doi.org/10.2174/0929867003374660openalex-snapshot
Exploring the Nature of Molecular Recognition in Nicotinic Acetylcholine Receptors

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/minf.201100082openalex-snapshot
Self‐Organizing Maps for In Silico Screening and Data Visualization
inferred← citeshttps://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
inferred← citeshttps://doi.org/10.1002/qsar.200630145openalex-snapshot
Factor Analysis Scale of Generalized Amino Acid Information as the Source of a New Set of Descriptors for Elucidating the Structure and Activity Relationships of Cationic Antimicrobial Peptides
inferred← citeshttps://doi.org/10.1007/978-3-319-28495-8_9openalex-snapshot
Classifying Calpain Inhibitors for the Treatment of Cataracts: A Self Organising Map (SOM) ANN/KM Approach in Drug Discovery
inferred← citeshttps://doi.org/10.1007/s00894-009-0540-zopenalex-snapshot
Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls
inferred← citeshttps://doi.org/10.1007/s10822-016-9917-0openalex-snapshot
Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches
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Peptide Scaffolds: Flexible Molecular Structures With Diverse Therapeutic Potentials
inferred← citeshttps://doi.org/10.1007/s11030-016-9709-4openalex-snapshot
Computer modeling in predicting the bioactivity of human 5-lipoxygenase inhibitors
inferred← citeshttps://doi.org/10.1016/j.drudis.2025.104392openalex-snapshot
Chemical space visual navigation in the era of deep learning and Big Data
inferred← citeshttps://doi.org/10.1016/j.neuroimage.2014.02.006openalex-snapshot
Multiclass fMRI data decoding and visualization using supervised self-organizing maps
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A Review on the Recent Applications of Deep Learning in Predictive Drug Toxicological Studies
inferred← citeshttps://doi.org/10.1039/b715390bopenalex-snapshot
Self Organising Maps for distinguishing polymer groups using thermal response curves obtained by dynamic mechanical analysis
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Self-organized maps based spectral prediction of Rotylenchulus reniformis numbers
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Discovery and validation of potential drug targets based on the phylogenetic evolution of GPCRs
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