Detection of Frequent-Hitters Across Various HTS Technologies
| Main Authors: | David, Laurianne, Walsh, Jarrod, Bajorath, Jürgen, Engkvist, Ola |
|---|---|
| Format: | Proceeding eJournal |
| Terbitan: |
, 2019
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3515025 |
Daftar Isi:
- A major conundrum in High-Throughput Screening stud-ies is the presence of frequent-hitters, which include non-selective com-pounds and molecules that are false positives in many screens. In ourstudy, we introduce a method to detect frequent-hitters specific to anassay technology using historical compounds’ structural information. Results from historic HTS campaigns, including artefact assays, arecurated on a cooperate database. Structural fingerprints are generatedfor each compound and used to train a machine-learning model able topredict the behavior of novel compounds.