Name
Abstract | ||
|---|---|---|
eSynth can successfully reconstruct chemically feasible molecules from molecular fragments. Furthermore, in a procedure mimicking the real application, where one expects to discover novel compounds based on a small set of already developed bioactives, eSynth is capable of generating diverse collections of molecules with the desired activity profiles. Thus, we are very optimistic that our effort will contribute to targeted drug discovery. eSynth is freely available to the academic community at www.brylinski.org/content/molecular-synthesis.Graphical abstractAssuming that organic compounds are composed of sets of rigid fragments connected by flexible linkers, a molecule can be decomposed into its building blocks tracking their atomic connectivity. Here, we developed eSynth, an automated method to synthesize new compounds by reconnecting these building blocks following the connectivity patterns via an exhaustive graph-based search algorithm. eSynth opens up a possibility to rapidly construct virtual screening libraries for targeted drug discovery. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1186/s13321-016-0126-6 | J. Cheminformatics |
Keywords | Field | DocType |
Chemical space,Molecular synthesis,Target-focused libraries,Targeted drug discovery,Virtual screening,eSynth | Data science,Graph,Drug discovery,Computer science,Bioinformatics,Chemical space,Virtual screening | Journal |
Volume | Issue | ISSN |
8 | 1 | 1758-2946 |
Citations | PageRank | References |
3 | 0.44 | 16 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Misagh Naderi | 1 | 5 | 1.13 |
| Chris Alvin | 2 | 4 | 2.48 |
| Yun Ding | 3 | 5 | 1.15 |
| supratik mukhopadhyay | 4 | 267 | 39.44 |
| Michal Brylinski | 5 | 37 | 6.10 |