De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 35263133.
- Also identified by DOI 10.1126/sciadv.abj3906 and PMC identifier 8906732.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Designing fluorescent molecules requires considering multiple interrelated molecular properties, as opposed to properties that straightforwardly correlated with molecular structure, such as light absorption of molecules. In this study, we have used a de novo molecule generator (DNMG) coupled with quantum chemical computation (QC) to develop fluorescent molecules, which are garnering significant attention in various disciplines. Using massive parallel computation (1024 cores, 5 days), the DNMG has produced 3643 candidate molecules. We have selected an unreported molecule and seven reported molecules and synthesized them. Photoluminescence spectrum measurements demonstrated that the DNMG can successfully design fluorescent molecules with 75% accuracy (<i>n</i> = 6/8) and create an unreported molecule that emits fluorescence detectable by the naked eye.