IREDFisher

IREDFisher predicts and prioritizes imine reductase (IRED) sequences for target substrates using a structure-based scoring workflow to accelerate biocatalyst discovery.

Key Features:

• Structure-Based Computational Workflow: Employs a structure-based approach to predict enzyme activities on specific substrates and prioritize protein sequences.
• Scoring Function: Applies a tailored scoring function to estimate potential catalytic efficiency of IREDs on target substrates.
• Efficiency and Throughput: Ranks 85 input sequences in approximately 90 minutes and processes an established database of 591 IRED sequences in approximately 30 minutes.
• Validation and Accuracy: Validation with published data and computational screening of 1,400 sequences for reductive amination reactions enriched top-performing enzymes within the top 20 ranked sequences and enabled identification of highly active IREDs with only 20 in vitro tests.
• Database: Includes an established collection of 591 IRED sequences used for screening and ranking.
• Adaptability: The scoring function can be modified to adapt the workflow to other enzyme families.

Scientific Applications:

• Pharmaceutical Development: Facilitates rapid identification of biocatalysts for enzyme-mediated transformations relevant to drug discovery and development.
• Synthesis and Directed Evolution Studies: Supports selection of candidate enzymes for synthetic biology workflows and directed evolution campaigns.

Methodology:

Integrates structural data to model enzyme–substrate interactions and applies a scoring function to rank IRED sequences by predicted catalytic activity.