RxnBLAST

RxnBLAST: Analysis of Scaffold Transformations and Reactive Chemical Environments in Biochemical Reactions

RxnBLAST analyzes scaffold transformations and reactive chemical environment features in biochemical reactions by extracting detailed chemical features from bioreactions, including atom-atom mapping, reaction centers, functional groups, and transformation rules.

Key Features:

• Atom-Atom Mapping: Identifies correspondences between atoms in reactants and products to define reaction centers.
• Reaction Center and Functional Group Detection: Detects reactive centers and associated functional groups within biochemical reactions.
• Transformation Rule Derivation: Derives generalized chemical transformation rules from scaffold changes.
• Core-to-Core Approach: Utilizes scaffold networks to construct comprehensive reaction space representations linking related biochemical reactions.

Scientific Applications:

• Medicinal Chemistry and Drug Discovery: Characterizes biochemical transformations to support biosynthesis planning and analysis of chemical reaction patterns.

Methodology:

RxnBLAST applies atom-atom mapping to biochemical reactions to identify reaction centers and functional groups, extracts scaffold transformations, and organizes these transformations into scaffold networks using a Core-to-Core framework to construct and analyze reaction space.