Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds
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| Main Authors: | , , , , , |
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| Format: | Recurso digital |
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Zenodo
2025
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| _version_ | 1866902286134935552 |
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| author | Fieseler, Kate Winokan, Max Morrone, Joseph Deane, Charlotte von Delft, Frank Thompson, Warren |
| author_facet | Fieseler, Kate Winokan, Max Morrone, Joseph Deane, Charlotte von Delft, Frank Thompson, Warren |
| contents | <p>This data package contains computational datasets supporting the manuscript "Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds" by Fieseler et al.</p> <p>Syndirella is a synthesis-directed elaboration tool for fragment-based drug discovery that generates congeneric series through digitized multi-step synthesis routes for reactant-based purchasing, in-house robotic synthesis, and direct-to-biology testing. The tool addresses limitations in traditional catalog procurement by enabling the sampling of 100s-1000s of compounds while maximizing compound diversity and interaction sampling.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17108451 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds Fieseler, Kate Winokan, Max Morrone, Joseph Deane, Charlotte von Delft, Frank Thompson, Warren <p>This data package contains computational datasets supporting the manuscript "Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds" by Fieseler et al.</p> <p>Syndirella is a synthesis-directed elaboration tool for fragment-based drug discovery that generates congeneric series through digitized multi-step synthesis routes for reactant-based purchasing, in-house robotic synthesis, and direct-to-biology testing. The tool addresses limitations in traditional catalog procurement by enabling the sampling of 100s-1000s of compounds while maximizing compound diversity and interaction sampling.</p> |
| title | Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds |
| url | https://doi.org/10.5281/zenodo.17108451 |