| _version_ | 1866901269217542144 |
|---|---|
| author | Cavaco, Tomás |
| author_facet | Cavaco, Tomás |
| contents | <p>Essential oils (EOs) display a range of bioactivities against several animal and plant pathogens. EOs are complex plant volatile mixtures commonly extracted through hydro-destilation and analyzed through gas chromatography-mass spectrometry (GC-MS). Few datasets exist with manually curated plant volatiles with SMILES and biosynthetic classification. </p> <p>The compounds in this library were chosen as they are part of the composition of EOs analyzed through GC-MS. Some of these volatiles might occur in high percentages, whereas others might only be found in trace concentrations. </p> <p>This library has four columns with information about the name, SMILES, and biosynthetic class and subclass of these compounds. The classification system was derived from the LOTUS: Natural Products Online database. The SMILES were manually retrieved from PubChem.</p> <p>This library of plant volatiles was compiled and manually curated during 2023 by Tomás Cavaco.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18730910 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Library of 1000 Plant Volatiles for Cheminformatics Applications Cavaco, Tomás Biosynthetic classification Cheminformatics Essential Oils Plant Volatiles SMILES <p>Essential oils (EOs) display a range of bioactivities against several animal and plant pathogens. EOs are complex plant volatile mixtures commonly extracted through hydro-destilation and analyzed through gas chromatography-mass spectrometry (GC-MS). Few datasets exist with manually curated plant volatiles with SMILES and biosynthetic classification. </p> <p>The compounds in this library were chosen as they are part of the composition of EOs analyzed through GC-MS. Some of these volatiles might occur in high percentages, whereas others might only be found in trace concentrations. </p> <p>This library has four columns with information about the name, SMILES, and biosynthetic class and subclass of these compounds. The classification system was derived from the LOTUS: Natural Products Online database. The SMILES were manually retrieved from PubChem.</p> <p>This library of plant volatiles was compiled and manually curated during 2023 by Tomás Cavaco.</p> |
| title | Library of 1000 Plant Volatiles for Cheminformatics Applications |
| topic | Biosynthetic classification Cheminformatics Essential Oils Plant Volatiles SMILES |
| url | https://doi.org/10.5281/zenodo.18730910 |