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Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing

https://doi.org/10.1021/ci00023a011
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Quantitative Structure−Property Relationship Estimation of Cation Binding Affinity of the Common Amino Acids
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A Computational Model for the Prediction of Aqueous Solubility That Includes Crystal Packing, Intrinsic Solubility, and Ionization Effects
inferred← citeshttps://doi.org/10.1021/tx010101qopenalex-snapshot
Linear Regression and Computational Neural Network Prediction of Tetrahymena Acute Toxicity for Aromatic Compounds from Molecular Structure
inferred← citeshttps://doi.org/10.1021/tx020077wopenalex-snapshot
Development of Binary Classification of Structural Chromosome Aberrations for a Diverse Set of Organic Compounds from Molecular Structure
inferred← citeshttps://doi.org/10.1021/tx030032aopenalex-snapshot
Predicting the Genotoxicity of Polycyclic Aromatic Compounds from Molecular Structure with Different Classifiers
inferred← citeshttps://doi.org/10.1021/tx049742mopenalex-snapshot
Probabilistic Neural Network Multiple Classifier System for Predicting the Genotoxicity of Quinolone and Quinoline Derivatives
inferred← citeshttps://doi.org/10.1023/a:1008061017938openalex-snapshot
Investigation of classification methods for the prediction of activity in diverse chemical libraries
inferred← citeshttps://doi.org/10.1023/a:1017057332537openalex-snapshot
Recent progress in CoMFA methodology and related techniques
inferred← citeshttps://doi.org/10.1023/a:1025338411016openalex-snapshot
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression
inferred← citeshttps://doi.org/10.1038/s41570-018-0066-yopenalex-snapshot
How to explore chemical space using algorithms and automation
inferred← citeshttps://doi.org/10.1039/9781849737203-00172openalex-snapshot
High throughput technology: approaches of research in homogeneous and heterogeneous catalysis
inferred← citeshttps://doi.org/10.1074/jbc.m310683200openalex-snapshot
Physicochemical Features of the hERG Channel Drug Binding Site
inferred← citeshttps://doi.org/10.1080/00986440801963808openalex-snapshot
NOVEL METHOD FOR MINING QSPR-RELEVANT CONFORMATIONS
inferred← citeshttps://doi.org/10.1080/03601234.2017.1283139openalex-snapshot
Shuffling cross–validation–bee algorithm as a new descriptor selection method for retention studies of pesticides in biopartitioning micellar chromatography
inferred← citeshttps://doi.org/10.1080/08927020903033141openalex-snapshot
Comparative QSAR studies of nitrofuranyl amide derivatives using theoretical structural properties
inferred← citeshttps://doi.org/10.1080/10629360310001623944openalex-snapshot
Zherlock: An Open Source Data Analysis Software
inferred← citeshttps://doi.org/10.1080/1062936x.2010.548341openalex-snapshot
Quantitative bioactivity prediction and pharmacophore identification for benzotriazine derivatives using the electron conformational–genetic algorithm in QSAR
inferred← citeshttps://doi.org/10.1080/1062936x.2014.919959openalex-snapshot
Structure–activity relationship study of trifluoromethylketone inhibitors of insect juvenile hormone esterase: Comparison of several classification methods
inferred← citeshttps://doi.org/10.1080/15376510701857353openalex-snapshot
A Hierarchical Clustering Methodology for the Estimation of Toxicity
inferred← citeshttps://doi.org/10.1093/mutage/geh043openalex-snapshot
Three new consensus QSAR models for the prediction of Ames genotoxicity
inferred← citeshttps://doi.org/10.1109/cec.2005.1554829openalex-snapshot
Particle Swarms for Drug Design
inferred← citeshttps://doi.org/10.1109/csbw.2005.5openalex-snapshot
A Comparison of Particle Swarms Techniques for the Development of Quantitative Structure-Activity Relationship Models for Drug Design
inferred← citeshttps://doi.org/10.1109/tcbb.2011.31openalex-snapshot
Using Kernel Alignment to Select Features of Molecular Descriptors in a QSAR Study
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2006.00379.xopenalex-snapshot
A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set
inferred← citeshttps://doi.org/10.1142/s0219633617500742openalex-snapshot
Descriptor selection based on variable stability for predicting inhibitor activity
inferred← citeshttps://doi.org/10.1186/1758-2946-5-9openalex-snapshot
Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons
inferred← citeshttps://doi.org/10.1201/9780203903827.ch16openalex-snapshot
Computer Aided Drug Design
inferred← citeshttps://doi.org/10.1385/1-59259-285-6:325openalex-snapshot
Application of Neural Networks to Large Dataset QSAR, Virtual Screening, and Library Design
inferred← citeshttps://doi.org/10.1385/mb:27:2:139openalex-snapshot
Neural Networks as Robust Tools in Drug Lead Discovery and Development
inferred← citeshttps://doi.org/10.1517/13543776.6.3.239openalex-snapshot
Review Biologicals & Immunologicals: Applications of artificial neural networks to quantitative structure-activity relationships
inferred← citeshttps://doi.org/10.1517/17460441.2010.492827openalex-snapshot
Advances in computational methods to predict the biological activity of compounds
inferred← citeshttps://doi.org/10.1517/17460441.2011.545817openalex-snapshot
Descriptors for antimicrobial peptides
inferred← citeshttps://doi.org/10.1556/achrom.22.2010.3.2openalex-snapshot
Quantitative structure-retention relationship (QSRR) models for predicting the GC retention times of essential oil components
inferred← citeshttps://doi.org/10.2116/analsci.26.897openalex-snapshot
A QSAR Study for Modeling of 8-Azaadenine Analogues Proposed as A1 Adenosine Receptor Antagonists Using Genetic Algorithm Coupling Adaptive Neuro-Fuzzy Inference System (ANFIS)
inferred← citeshttps://doi.org/10.2174/092986709789352303openalex-snapshot
QSAR Modeling for Quinoxaline Derivatives using Genetic Algorithm and Simulated Annealing Based Feature Selection
inferred← citeshttps://doi.org/10.24132/jwscg.2020.28.6openalex-snapshot
Simulated Annealing to Unfold 3D Meshes and Assign Glue Tabs
inferred← citeshttps://doi.org/10.3390/ijms10052107openalex-snapshot
Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines
inferred← citeshttps://doi.org/10.53879/id.56.01.11088openalex-snapshot
INSIGHT INTO THE STRUCTURAL REQUIREMENTS OF SULFONYL DERIVATIVES BASED ON TWO AND THREE-DIMENSIONAL DESCRIPTORS: QSAR STUDIES
inferred← citeshttps://doi.org/10.70675/5949c80fz18ecz402cza6c3z790ea8f8cf92openalex-snapshot
Réduction de dimension de sac de mots visuels grâce à l’analyse formelle de concepts
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