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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44
has manifestation of work	http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_3/m/web http://hub.abes.fr/acs/periodical/jcics1/2004/volume_44/issue_3/m/print
Date Copyrighted	2004
Rights	Copyright © 2004 American Chemical Society
issue	3
Rights Holder	American Chemical Society
is Is Part Of of	Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combinationin the Selection of New Antibacterial Compounds QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fishby Characteristic Root Index and Semiempirical Molecular Descriptors Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidationfrom 1D and 2D NMR Data and Molecular Fragments De Novo Generation of Molecular Structures Using Optimization To Select Graphs on aGiven Lattice Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds Predictive Models for Aquatic Toxicity of Aldehydes Designed for VariousModel Chemistries Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by UsingQuantum Chemical and Chemometric Methods Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors Chirality Codes and Molecular Structure Feature Selection for Descriptor Based Classification Models. 2. Human IntestinalAbsorption (HIA) A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolutionof Median Molecules Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versusCrystal Structure Deviations Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino AcidSequence Alignment, Three-Dimensional Model Building, and Receptor LibraryScreening Continuous Wavelet Transform Applied to Removing the Fluctuating Background inNear-Infrared Spectra ESOL: Estimating Aqueous Solubility Directly from Molecular Structure Induction of Decision Trees via Evolutionary Programming SCSA Code: Applications on the Cyclopeptide Renieramide Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method Comparison of Fingerprint-Based Methods for Virtual Screening Using MultipleBioactive Reference Structures Process-Driven Information Management System at a Biotech Company: Concept andImplementation Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzRSubtypes αxβ3γ2 [x = 1−3, 5, and 6] via Flexible Atom Receptor Model Automated Drawing of Structural Molecular Formulas under Constraints Spectral Pattern Recognition Using Self-Organizing MAPS Prediction of the Formulation Dependence of the Glass Transition Temperatures ofAmine-Epoxy Copolymers Using a QSPR Based on the AM1 Method Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-ForwardNeural Networks Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SECAlgorithm Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points Development and Use of Hydrophobic Surface Area (HSA) Descriptors forComputer-Assisted Quantitative Structure−Activity and Structure−PropertyRelationship Studies Determination of Abraham Solute Parameters from Molecular Structure Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain EntropyTerms Using Surrogate Modeling in the Prediction of Fibrinogen Adsorption ontoPolymer Surfaces Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands Statistically Based Reduced Representation of Amino Acid Side Chains The Impact of Available Experimental Data on the Prediction of 1H NMR ChemicalShifts by Neural Networks Discriminant Function Analyses of Liver-Specific Carcinogens SVM-Based Feature Selection for Characterization of Focused Compound Collections On the Aggregation State and QSPR Models. The Solubility of Herbicides as aCase Study Theoretical Prediction of Partition Coefficients via Molecular Electrostatic andElectronic Properties Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment Comparing the Quality and Predictiveness between 3D QSAR Models Obtained fromManual and Automated Alignment SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids inCapillary Electrophoresis Based on Support Vector Machines

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