Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays
Sophia M. N. Hönig, Torben Gutermuth, Christiane Ehrt, Christian Lemmen, Matthias Rarey · 2024
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Description
Sophia Hönig and co-authors assembled a public test set in 2024 for the software that overlays drug molecules on top of each other, a daily chore in drug design. Judging overlay tools fairly had been hard: the few test sets were tiny, private, or stale.
Their set pulls real molecule poses from the protein data bank, grouping molecules that bind the same pocket into families aligned by the pocket itself. It holds 671 families with 3,583 molecules from 3,521 proteins, and over seventy thousand pairs sorted into ten difficulty grades. The compounds look drug like and varied. The authors offer the set for benchmarking and for tuning the next generation of overlay methods.
Catalog record
| CREATOR | Sophia M. N. Hönig, Torben Gutermuth, Christiane Ehrt, Christian Lemmen, Matthias Rarey |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 62 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |