An exercise in the form of a Jupyter Notebook with describes how to use Python, pandas, and RDkit to enumerate isosteric replacements of a given drug-like chemical structure.
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Dec 13, 2024 - Jupyter Notebook
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bioisosterism
Here are 3 public repositories matching this topic...
Lead Optimization by Safety by Design Toolkit
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May 20, 2026 - HTML
Drug class prediction and bioisostere generation with molecular descriptors and machine learning.
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Jun 23, 2026 - Jupyter Notebook
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