BCSExplorer: a customized biosynthetic chemical space explorer with multifunctional objective function analysis.

Area of Science:

• Biotechnology and Bioinformatics
• Computational Chemistry

Background:

• Living organisms possess biosynthetic capabilities crucial for producing chemicals, biofuels, and natural products.
• Exploring nature's biosynthetic potential offers a pathway to discover novel chemical compounds and applications.

Purpose of the Study:

• To introduce BCSExplorer, a computational system designed to explore unexplored chemical space using biosynthetic knowledge.
• To enable the discovery of new compounds by harnessing the biosynthetic potential of organisms.

Main Methods:

• Integration of a comprehensive biosynthetic reaction database (280,000 reactions, 60,000 chemicals).
• Computation of biosynthesis trees for molecules using a biotransformation rule library.
• Removal of redundant rules via a novel algorithm to optimize the exploration process.

Main Results:

• BCSExplorer provides a novel method for exploring biosynthetically available chemical space.
• The system integrates extensive biosynthetic data, enabling a systematic approach to discovery.

Conclusions:

• BCSExplorer represents a significant advancement in exploring chemical diversity through biosynthesis.
• Future studies will focus on analyzing the feasibility, drug-likeness, and toxicity of newly discovered compounds.