Generative AI for Drug Discovery | Chem basics | Module 0.1

BrainOmega ยท Beginner ยท๐Ÿ› ๏ธ AI Tools & Apps ยท3mo ago
๐Ÿ’– Support BrainOmega โ˜• Buy Me a Coffee: https://buymeacoffee.com/brainomega ๐Ÿ’ณ Stripe: https://buy.stripe.com/aFa00i6XF7jSbfS9T218c00 ๐Ÿ’ฐ PayPal: https://paypal.me/farhadrh ๐ŸŽฅ Feeling lost when chemistry terms pop up in GenAI drug discoveryโ€”like tautomers, stereochemistry, protonation, and pKaโ€”and youโ€™re not sure what they actually mean in practice? In this Chem Basics lesson, we build the โ€œminimum chemistry intuitionโ€ you need to follow modern AI-for-drugs workflows, using clear visuals and tiny RDKit demos. No heavy math, no jargon overloadโ€”just the concepts that directly affect molecular representation, binding, and model behavior. Weโ€™ll walk through atoms and bonds, why molecules have shape and flexibility, how tautomers can โ€œshiftโ€ in solution, why 3D stereochemistry can make two molecules behave like different drugs, and how pH and pKa control chargeโ€”impacting solubility, permeability, and binding. ๐Ÿ’ป Code on GitHub: https://github.com/frezazadeh/genai-drugdiscovery/blob/main/Module_0_1.ipynb โธป ๐Ÿ“š What Youโ€™ll Learn (in this lesson) โ€ข Atoms & bonds: why molecules have shapes and why flexibility matters โ€ข SMILES intuition: how molecules become machine-readable text โ€ข Isomers: same atoms, different connections โ†’ different properties โ€ข Tautomers: interconverting forms that can confuse datasets/models โ€ข Stereochemistry: enantiomers + E/Z geometry โ†’ different biological outcomes โ€ข Protonation & pH: charge changes by environment (stomach vs blood) โ€ข pKa: predict when a molecule flips between charged/uncharged states โธป โœ… Why Watch This Video? โ€ข Beginner-Friendly โ€” chemistry explained like a story, with visuals โ€ข Directly Relevant to GenAI โ€” representation issues (SMILES/tautomers/stereo) matter in modeling โ€ข Practical Intuition โ€” charge and 3D shape explain real drug behavior โ€ข Hands-On โ€” tiny RDKit demos you can reuse in your own notebooks โธป ๐Ÿงช What Weโ€™ll Go Deeper Into Next (in the course) โ€ข Functional groups (alcohol, amine, acid, amide, aromatic rin
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