Name
Title | ||
|---|---|---|
RxnBLAST: Molecular Scaffold and Reactive Chemical Environment Feature Extractor for Biochemical Reactions. |
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2020 | 10.1093/bioinformatics/btaa036 | BIOINFORMATICS |
DocType | Volume | Issue |
Journal | 36 | 9 |
ISSN | Citations | PageRank |
1367-4803 | 0 | 0.34 |
References | Authors | |
0 | 7 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Xingxiang Cheng | 1 | 0 | 1.01 |
| Dandan Sun | 2 | 0 | 1.01 |
| Dachuan Zhang | 3 | 0 | 1.69 |
| Yu Tian | 4 | 49 | 19.62 |
| Shaozhen Ding | 5 | 0 | 2.03 |
| Pengli Cai | 6 | 0 | 1.69 |
| Qian-Nan Hu | 7 | 26 | 4.80 |