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OwnerMohammad Muneeb Sultan, Benson Chen +2inventors
InventorsMohammad Muneeb Sultan, Benson Chen, Kirill Shmilovich, Theofanis Karaletsos
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Embodiments of the disclosure involve training machine learned models using DNA-encoded library experimental data outputs and for deploying the trained machine learned models for conducting a virtual compound screen, for performing a hit selection and analysis, or for predicting binding affinities between compounds and targets. Machine learned models are trained using one or more augmentations that selectively expand molecular representations of a training dataset. Furthermore, machine learned models are trained to account for confounding covariates, thereby improving the machine learned models' abilities to conduct a virtual screen, perform a hit selection, and to predict binding affinities.
1-88. (canceled)
A method for performing molecular screening of one or more compounds for binding to a target, the method comprising:
A non-transitory computer readable medium comprising instructions that, when executed by a processor, cause the processor to:
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