RxnBLAST: molecular scaffold and reactive chemical environment feature extractor for biochemical reactions

• DOI: 10.1093/bioinformatics/btaa036
• Publication Date: 2020-01-14T12:12:20Z
• Authors: Xingxiang Cheng; Dandan Sun; Dachuan Zhang; Yu Tian; Shaozhen Ding; Pengli Cai; Qian-Nan Hu
• Keywords: Chemical space; Feature (linguistics); Extractor

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