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Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery | ChemRxiv - doi.org/10.26434/che...
Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery
The effectiveness of machine learning (ML) in drug discovery hinges on evaluation and modeling approaches that align with how compounds are tested and compared in real experimental contexts. We observ...
doi.org
May 9, 2025 at 11:07 AM
Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery | ChemRxiv - doi.org/10.26434/che...
Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery | ChemRxiv - doi.org/10.26434/che...
Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery
The potential of machine learning (ML) to accelerate modern drug discovery is widely recognized, especially when using ML to reason about the binding of small drug-like molecules to proteins. In order...
doi.org
May 9, 2025 at 11:07 AM
Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery | ChemRxiv - doi.org/10.26434/che...