RxnBLAST: Molecular Scaffold and Reactive Chemical Environment Feature Extractor for Biochemical Reactions

MOTIVATION: Molecular scaffolds are useful in medicinal chemistry to describe, discuss, and visualize series of chemical compounds, biochemical transformations, and associated biological properties. RESULTS: Here, we present RxnBLAST as a web-based tool for analyzing scaffold transformations and reactive chemical environment features in bioreactions. RxnBLAST extracts chemical features from bioreactions including atom-atom mapping, reaction centers, rules, and functional groups to help understand chemical compositions and reaction patterns. Core-to-Core is proposed, which can be utilized in scaffold networks and for constructing a reaction space, as well as providing guidance for subsequent biosynthesis efforts. SUPPLEMENTARY INFORMATION: RxnBLAST is available at: http://design.rxnfinder.org/rxnblast/.