Table 3 Top binders to CK1a/d discovered by the DEL + ML pipeline
From: Evaluation of DNA encoded library and machine learning model combinations for hit discovery
Compound | CK1α | CK1δ | ML | DEL | MW (Da) | logP | ||||
|---|---|---|---|---|---|---|---|---|---|---|
Ka (M−1s−1) | Kd (s−1) | KD (nM) | Ka (M−1s−1) | Kd (s−1) | KD (nM) | |||||
BRD1755 | 5.43e + 08 | 1.67e + 02 | 308 | 3.35e + 05 | 6.25e-02 | 187 | MLP | HitGen | 332.3 | 3.336 |
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BRD3340 | 2.49e + 09 | 4.01e + 02 | 161 | 8.09e + 05 | 5.63e-02 | 69.6 | ChemProp | DOS-DEL | 399.4 | 3.028 |
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