Using Data Science for Mechanistic Insights and Selectivity Predictions in a Non-Natural Biocatalytic Reaction

Keyphrases

• Molecular Mechanism 100%
• Data Science 100%
• Reaction Space 100%
• Biocatalytic Reaction 100%
• Selectivity Prediction 100%
• Mechanistic Insights 100%
• Structural Features 50%
• Statistical Model 50%
• Protein Engineering 50%
• Directed Evolution 50%
• Multiple Proteins 50%
• Enzymatic Transformation 50%
• Ene-reductase 50%
• Virtual Screening 50%
• Sample Substrate 50%
• Biocatalytic Transformations 50%
• Enzyme mutants 50%

Biochemistry, Genetics and Molecular Biology

• Enzyme 100%
• Molecular Mechanism 100%
• Oxidoreductase 50%
• Reductase 50%
• Protein Engineering 50%

Chemistry

• Virtual Screening 100%