Generative AI for Drug Discovery | Chem basics | Module 0.1
๐ Support BrainOmega
โ Buy Me a Coffee: https://buymeacoffee.com/brainomega
๐ณ Stripe: https://buy.stripe.com/aFa00i6XF7jSbfS9T218c00
๐ฐ PayPal: https://paypal.me/farhadrh
๐ฅ Feeling lost when chemistry terms pop up in GenAI drug discoveryโlike tautomers, stereochemistry, protonation, and pKaโand youโre not sure what they actually mean in practice? In this Chem Basics lesson, we build the โminimum chemistry intuitionโ you need to follow modern AI-for-drugs workflows, using clear visuals and tiny RDKit demos. No heavy math, no jargon overloadโjust the concepts that directly affect molecular representation, binding, and model behavior.
Weโll walk through atoms and bonds, why molecules have shape and flexibility, how tautomers can โshiftโ in solution, why 3D stereochemistry can make two molecules behave like different drugs, and how pH and pKa control chargeโimpacting solubility, permeability, and binding.
๐ป Code on GitHub: https://github.com/frezazadeh/genai-drugdiscovery/blob/main/Module_0_1.ipynb
โธป
๐ What Youโll Learn (in this lesson)
โข Atoms & bonds: why molecules have shapes and why flexibility matters
โข SMILES intuition: how molecules become machine-readable text
โข Isomers: same atoms, different connections โ different properties
โข Tautomers: interconverting forms that can confuse datasets/models
โข Stereochemistry: enantiomers + E/Z geometry โ different biological outcomes
โข Protonation & pH: charge changes by environment (stomach vs blood)
โข pKa: predict when a molecule flips between charged/uncharged states
โธป
โ
Why Watch This Video?
โข Beginner-Friendly โ chemistry explained like a story, with visuals
โข Directly Relevant to GenAI โ representation issues (SMILES/tautomers/stereo) matter in modeling
โข Practical Intuition โ charge and 3D shape explain real drug behavior
โข Hands-On โ tiny RDKit demos you can reuse in your own notebooks
โธป
๐งช What Weโll Go Deeper Into Next (in the course)
โข Functional groups (alcohol, amine, acid, amide, aromatic rin
Watch on YouTube โ
(saves to browser)
Sign in to unlock AI tutor explanation ยท โก30
More on: ML Maths Basics
View skill โ
๐
Tutor Explanation
DeepCamp AI