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@michabacki.bsky.social

9 Followers  |  15 Following  |  2 Posts  |  Joined: 02.12.2024  |  1.5087

Latest posts by michabacki.bsky.social on Bluesky

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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...

Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery | ChemRxiv - doi.org/10.26434/che...

09.05.2025 11:07 โ€” ๐Ÿ‘ 0    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0
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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...

Evaluation Beyond Goodness of Fit: Biophysical Alignment of AI Models for Kinase-Centric Drug Discovery | ChemRxiv - doi.org/10.26434/che...

09.05.2025 11:07 โ€” ๐Ÿ‘ 4    ๐Ÿ” 0    ๐Ÿ’ฌ 0    ๐Ÿ“Œ 0

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