Mathematical structural descriptors and mutagenicity assessment: a study with congeneric and diverse datasets^$

Keyphrases

• Mutagenicity Tests 100%
• Molecular Descriptors 100%
• Diverse Datasets 100%
• Structural Descriptors 100%
• Congeneric 100%
• Drug Discovery 50%
• Machine Learning 50%
• High Performance Computing 50%
• Predictive Modeling 50%
• Modelling Structures 50%
• Commercially Available 50%
• Statistical Learning 50%
• Amines 50%
• Chemical Compounds 50%
• Large Group 50%
• Chemical Structure 50%
• Modeling Techniques 50%
• Low-dimensional Subspace 50%
• Mutagenic Activity 50%
• Toxicity Assessment 50%
• Robust Principal Component Analysis 50%
• In-house Software 50%
• Structure Discovery 50%
• Calculated Descriptors 50%
• Chemical Descriptors 50%
• Homogeneous Set 50%
• Bioactivity Scores 50%
• Activity Prediction 50%

Pharmacology, Toxicology and Pharmaceutical Science

• Drug Discovery 100%
• Predictive Modeling 100%
• Mutagenicity 100%
• Toxicity Assessment 100%

Chemistry

• Drug Discovery 100%
• Bioactivity 100%
• mutagenic 100%