An AI Agent for Virtual Screening with Smina and Ollama
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Encoding stereochemistry in molecular representations is critical for building robust QSAR and QSPR models, especially when predicting biological activity or physicochemical properties of chiral compounds. In this post, we delve into why stereochemistry matters, how different molecular fingerprints handle it, and what our practical results reveal about their effectiveness in distinguishing between enantiomers such as R- and S-thalidomide.
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A Beginner’s Guide to Molecular Docking with Smina
by Aouidate