BCSExplorer

BCSExplorer computes biosynthesis trees from input chemical structures using a comprehensive library of biotransformation rules to explore biosynthetic pathways and identify candidate natural products.

Key Features:

• Extensive Database Integration: Incorporates an extensive collection of biosynthetic data to support exploration of chemical space derived from natural biosynthetic processes.
• Biosynthesis Tree Computation: Computes a biosynthesis tree for a given starting chemical using a comprehensive library of biotransformation rules covering known biosynthetic pathways.
• Redundancy Elimination Algorithm: Applies a novel algorithm to remove redundant biotransformation rules, improving computational efficiency and accuracy of pathway predictions.
• Future Feasibility Analysis: Plans to incorporate analyses of biosynthesis feasibility, drug-likeness, and toxicity for newly generated compounds.

Scientific Applications:

• Novel Compound Discovery: Identify novel chemical entities that can be synthesized through natural biosynthetic processes.
• Metabolic Pathway Engineering: Explore potential pathways for the production of bulk chemicals, biofuels, and valuable natural products.
• Drug Discovery: Predict new compounds with desirable pharmacological properties to support drug discovery efforts.

Methodology:

Integrates historical biosynthetic data and applies advanced algorithms to compute potential biosynthesis pathways while eliminating redundant biotransformation rules; future work will add feasibility, drug-likeness, and toxicity assessments.