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Identification of Novel Non-Hydroxamate Anthrax Toxin Lethal Factor Inhibitors by Topomeric Searching, Docking and Scoring, and in Vitro ScreeningEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 20, 2009 Category: Chemistry Tags: article Source Type: journals

Class I Phospho-inositide-3-kinases (PI3Ks) Isoform-Specific Inhibition Study by the Combination of Docking and Molecular Dynamics SimulationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 20, 2009 Category: Chemistry Tags: article Source Type: journals

Chemical Domain of QSAR Models from Atom-Centered FragmentsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 20, 2009 Category: Chemistry Tags: article Source Type: journals

The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual ScreeningEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 20, 2009 Category: Chemistry Tags: article Source Type: journals

Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape DistributionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 18, 2009 Category: Chemistry Tags: article Source Type: journals

High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction FieldsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 17, 2009 Category: Chemistry Tags: article Source Type: journals

Optimizing the Performance of In Silico ADMET General Models According to Local Requirements: MARS Approach. Solubility Estimations As Case StudyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 17, 2009 Category: Chemistry Tags: article Source Type: journals

Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical UseEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 17, 2009 Category: Chemistry Tags: article Source Type: journals

Clar Theory for Radical BenzenoidsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 16, 2009 Category: Chemistry Tags: article Source Type: journals

Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy ConformationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 12, 2009 Category: Chemistry Tags: article Source Type: journals

Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key StudyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 12, 2009 Category: Chemistry Tags: article Source Type: journals

Project-Focused Activity and Knowledge Tracker: A Unified Data Analysis, Collaboration, and Workflow Tool for Medicinal Chemistry Project TeamsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 9, 2009 Category: Chemistry Tags: article Source Type: journals

Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 9, 2009 Category: Chemistry Tags: article Source Type: journals

Fragment-Based Prediction of the Clinical Occurrence of Long QT Syndrome and Torsade de PointesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 6, 2009 Category: Chemistry Tags: article Source Type: journals

Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 ModulatorsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 5, 2009 Category: Chemistry Tags: article Source Type: journals

Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 SubstratesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 2, 2009 Category: Chemistry Tags: article Source Type: journals

In Silico Prediction of Aqueous Solubility: The Solubility ChallengeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - November 2, 2009 Category: Chemistry Tags: article Source Type: journals

Pharmacophore Modeling for Qualitative Prediction of Antiestrogenic ActivityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to ProteinsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

A Method for Automated Molecular Optimization Applied to Ames Mutagenicity DataEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural SimilarityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 30, 2009 Category: Chemistry Tags: article Source Type: journals

Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR StudiesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 28, 2009 Category: Chemistry Tags: article Source Type: journals

Mining Statistically Significant Molecular Substructures for Efficient Molecular ClassificationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 28, 2009 Category: Chemistry Tags: article Source Type: journals

Density-Based Clustering of Small Peptide Conformations Sampled from a Molecular Dynamics SimulationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 28, 2009 Category: Chemistry Tags: article Source Type: journals

Application of Random Forest Approach to QSAR Prediction of Aquatic ToxicityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 27, 2009 Category: Chemistry Tags: article Source Type: journals

Improving Virtual Screening Performance against Conformational Variations of Receptors by Shape Matching with Ligand Binding PocketEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 23, 2009 Category: Chemistry Tags: article Source Type: journals

Molecular Docking Screens Using Comparative Models of ProteinsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 21, 2009 Category: Chemistry Tags: article Source Type: journals

RED: A Set of Molecular Descriptors Based on Rényi EntropyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 21, 2009 Category: Chemistry Tags: article Source Type: journals

Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related TargetsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 20, 2009 Category: Chemistry Tags: article Source Type: journals

Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like ConformersEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 15, 2009 Category: Chemistry Tags: article Source Type: journals

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity DataEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 14, 2009 Category: Chemistry Tags: article Source Type: journals

Secbase: Database Module To Retrieve Secondary Structure Elements with Ligand Binding MotifsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 7, 2009 Category: Chemistry Tags: article Source Type: journals

Conformational Analysis of Macrocycles: Finding What Common Search Methods MissEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 6, 2009 Category: Chemistry Tags: article Source Type: journals

Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and ApplicationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 5, 2009 Category: Chemistry Tags: article Source Type: journals

jSimMacs for GROMACS: A Java Application for Advanced Molecular Dynamics Simulations with Remote Access CapabilityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 5, 2009 Category: Chemistry Tags: article Source Type: journals

3D Pharmacophore Mapping Using 4D QSAR Analysis for the Cytotoxicity of Lamellarins Against Human Hormone-Dependent T47D Breast Cancer CellsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

Critical Comparison of Virtual Screening Methods against the MUV Data SetEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

Correlation between Performance of QM/MM Docking and Simple Classification of Binding SitesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

Steering Protein−Ligand Docking with Quantitative NMR Chemical Shift PerturbationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 2, 2009 Category: Chemistry Tags: article Source Type: journals

Mapping Human Metabolic Pathways in the Small Molecule Chemical SpaceEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 1, 2009 Category: Chemistry Tags: article Source Type: journals

Enhanced HTS Hit Selection via a Local Hit Rate AnalysisEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - October 1, 2009 Category: Chemistry Tags: article Source Type: journals

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry ToolEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 30, 2009 Category: Chemistry Tags: article Source Type: journals

Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 29, 2009 Category: Chemistry Tags: article Source Type: journals

Searching Chemical Space with the Bayesian Idea GeneratorEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 29, 2009 Category: Chemistry Tags: article Source Type: journals

Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble SizeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 29, 2009 Category: Chemistry Tags: article Source Type: journals

Improving Quantitative Structure−Activity Relationships through Multiobjective OptimizationEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 28, 2009 Category: Chemistry Tags: article Source Type: journals

Dynamic Behavior of Avian Influenza A Virus Neuraminidase Subtype H5N1 in Complex with Oseltamivir, Zanamivir, Peramivir, and Their Phosphonate AnaloguesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 28, 2009 Category: Chemistry Tags: article Source Type: journals

Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor EffectsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 25, 2009 Category: Chemistry Tags: article Source Type: journals

Computational Study of Dispersion and Extent of Mutated and Duplicated Sequences of the H5N1 Influenza Neuraminidase over the Period 1997−2008Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 24, 2009 Category: Chemistry Tags: article Source Type: journals

Do Biologically Relevant Compounds Have More Chance To Be Drugs?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
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Source: Journal of Chemical Information and Modeling - September 24, 2009 Category: Chemistry Tags: article Source Type: journals