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Modeling Robust QSAR
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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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The Use of Self-organizing Neural Networks in Drug Design
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Principal component analysis
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Self-organizing maps and molecular similarity
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Protein Crystallography and Drug Discovery
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A 4D-QSAR study on anti-HIV HEPT analogues
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Pursuing the leadlikeness concept in pharmaceutical research
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Feature selection by genetic algorithms for mass spectral classifiers
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Comparison of different methods for variable selection
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The comparative molecular surface analysis (COMSA): a novel tool for molecular design
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Drug design by machine learning: support vector machines for pharmaceutical data analysis
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Artificial Intelligence in Bioinformatics
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New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS
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Minimum hot/cold/electric utility cost for heat exchange networks
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Self-organizing neural networks for pharmacophore mapping
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Some theoretical aspects of partial least squares regression
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3D-QSAR study of antifungal N-myristoyltransferase inhibitors by comparative molecular surface analysis
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Support vector machine models in drug design: applications to drug transport processes and QSAR using simplex optimisations and variable selection
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1. Endothelin antagonists: Search for surrogates of methylendioxyphenyl by means of a kohonen neural network
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Drug-like properties and the causes of poor solubility and poor permeability
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The Comparative Molecular Surface Analysis (COMSA) − A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids
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4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling
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3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis
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The Comparative Molecular Surface Analysis (CoMSA) with Modified Uniformative Variable Elimination-PLS (UVE-PLS) Method: Application to the Steroids Binding the Aromatase Enzyme
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FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set
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Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
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GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives
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Modeling Robust QSAR. 1. Coding Molecules in 3D-QSAR from a Point to Surface Sectors and Molecular Volumes
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The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins
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Four-Dimensional Quantitative Structure−Activity Relationship Analysis of a Series of Interphenylene 7-Oxabicycloheptane Oxazole Thromboxane A2 Receptor Antagonists
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Use of Artificial Neural Networks in a QSAR Study of Anti-HIV Activity for a Large Group of HEPT Derivatives
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Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
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Representation of Molecular Electrostatic Potentials by Topological Feature Maps
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Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
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Chemometrical Identification of Mutations in HIV-1 Reverse Transcriptase Conferring Resistance or Enhanced Sensitivity to Arylsulfonylbenzonitriles
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Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
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Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results
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Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark
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Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
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GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
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Quantitative structure-activity relations. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character
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A Mathematical Contribution to Structure-Activity Studies
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The Metabolic Fate of Thiabendazole in Sheep1
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4D-QSAR Analysis of a Set of Propofol Analogues: Mapping Binding Sites for an Anesthetic Phenol on the GABAA Receptor
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Comparative Binding Energy (COMBINE) Analysis of OppA−Peptide Complexes to Relate Structure to Binding Thermodynamics
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Field Interaction and Geometrical Overlap: A New Simplex and Experimental Design Based Computational Procedure for Superposing Small Ligand Molecules
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Virtual Screening with Flexible Docking and COMBINE-Based Models. Application to a Series of Factor Xa Inhibitors
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Antitumor Agents. 163. Three-Dimensional Quantitative Structure−Activity Relationship Study of 4‘-O-Demethylepipodophyllotoxin Analogs Using the Modified CoMFA/q2-GRS Approach
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Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition
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A 3D QSAR Study of a Series of HEPT Analogues: The Influence of Conformational Mobility on HIV-1 Reverse Transcriptase Inhibition
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Computational methods for the structural alignment of molecules
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Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors
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A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors
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Current trends in lead discovery: Are we looking for the appropriate properties?
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Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics
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Resampling Methods: A Practical Guide to Data Analysis
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Comparison of MLR, PLS and GA-MLR in QSAR analysis*
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Support vector machine classification and validation of cancer tissue samples using microarray expression data
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The Practice of Medicinal Chemistry
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3D QSAR Modeling in Drug Design
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Self-Organizing Neural Networks for Screening and Development of Novel Artificial Sweetener Candidates
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Virtual Darwinian Drug Design QSAR Inverse Problem, Virtual Combinatorial Chemistry, and Computational Screening.
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Probability Issues in Molecular Design: Predictive and Modeling Ability in 3D-QSAR Schemes
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Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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History of Quantitative Structure–Activity Relationships
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Predictivity of Simulated ADME AutoQSAR Models over Time
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Three‐Dimensional Holographic Vector of Atomic Interaction Field Applied in QSAR of Anti‐HIV HEPT Analogues
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Ecotoxicological QSAR Modeling of Nanomaterials: Methods in 3D-QSARs and Combined Docking Studies for Carbon Nanostructures
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In Silico ADME: QSPR/QSAR
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In Silico ADME: QSPR/QSAR
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AI Trustworthy Challenges in Drug Discovery
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Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
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Ligand-Based Approach for In-silico Drug Designing
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Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
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Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods and Applications
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Imidazole as an anti-epileptic: an overview
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Quantitative structure–activity relationship studies of diarylpyrimidine derivatives as anti-HIV drugs using new three-dimensional structure descriptors
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