In silico toxicology protocols

Glenn J. Myatt, Ernst Ahlberg, Yumi Akahori, +80

Regulatory Toxicology and Pharmacology

Toxicology TestingEnvironmental HealthToxicologyBiostatisticsToxicological Aspect +16

Protocol for MM/PBSA Molecular Dynamics Simulations of Proteins

Federico Fogolari, Alessandro Brigo, Henriette Molinari

Biophysical Journal

Protein FoldingMolecular BiologyProtein ModelingMedicineMolecular Dynamics +2

Use of in silico systems and expert knowledge for structure-based assessment of potentially mutagenic impurities

Andreas Sutter, Alexander Amberg, Scott Boyer, +15

Regulatory Toxicology and Pharmacology

Expert KnowledgeChemical SafetyEngineeringChemical AnalysisSilico Systems +13

Principles and procedures for implementation of ICH M7 recommended (Q)SAR analyses

Alexander Amberg, Lisa Beilke, Joel P. Bercu, +32

Regulatory Toxicology and Pharmacology

EngineeringPathologyImpurity QualificationChemical SafetyImaging Radar +20

Comparative Evaluation of <i>in Silico</i> Systems for Ames Test Mutagenicity Prediction: Scope and Limitations

Alexander Hillebrecht, Wolfgang Muster, Alessandro Brigo, +3

Chemical Research in Toxicology

Quantitative Correlation of Solvent Polarity with the α‐/3₁₀‐Helix Equilibrium: A Heptapeptide Behaves as a Solvent‐Driven Molecular Spring

Paolo Pengo, Lucia Pasquato, Stefano Moro, +5

Angewandte Chemie International Edition

Protein AssemblyMolecular BiologyPeptide ScienceChemistryAnalytical Ultracentrifugation +22

Genetic toxicology in silico protocol

Catrin Hasselgren, Ernst Ahlberg, Yumi Akahori, +71

Regulatory Toxicology and Pharmacology

EngineeringGeneticsToxicology TestingRegulatory Safety ScienceToxicology +15

It's difficult, but important, to make negative predictions

Richard V. Williams, Alexander Amberg, Alessandro Brigo, +12

Regulatory Toxicology and Pharmacology

Negative PredictionsCognitive ScienceNegative ResultBehavioral Decision MakingPredictive Analytics +8

Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained

Chris Barber, Alex Cayley, Thierry Hanser, +14

Regulatory Toxicology and Pharmacology

Predictive ToxicologyMedicineForensic ToxicologyBiostatisticsToxicology +8

Comparison of Multiple Molecular Dynamics Trajectories Calculated for the Drug-Resistant HIV-1 Integrase T66I/M154I Catalytic Domain

Alessandro Brigo, Keun Woo Lee, Gabriela Mustata, +1

Biophysical Journal

BiochemistryMedicineNatural SciencesHuman RetrovirusAntiviral Drug Development +6