Home▸Chemistry & Materials▸SAR Explorer: Structure-Activity Relationship & Lead Optimization

SAR Explorer: Structure-Activity Relationship & Lead Optimization

Modify functional groups on a hit compound and watch a simplified docking score, LogP, molecular weight and metabolic stability respond — an interactive tour of structure-activity relationships and Lipinski-guided lead optimization in medicinal chemistry.

Chemistry & Materials3DAdvanced60 FPS

Details

CategoryChemistry & Materials

RenderingThree.js · WebGL

DifficultyAdvanced

Target FPS60

ControlsFour button rows (R1 solvent-exposed vector, R2 hydrophobic pocket, R3 H-bond acceptor site, R4 H-bond donor site) each swap the functional group at that position; Reset restores the original hit compound; live stat panel shows potency, cLogP, MW, H-bond donor/acceptor counts, Lipinski violations and CYP450 metabolic-stability risk.

Three.jsmedicinal chemistrystructure-activity relationshippharmacophorelead optimizationbioisostereLipinski rule of five

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Swap functional groups on a hit compound docked against a simplified receptor pocket and watch predicted potency, LogP, molecular weight and CYP450 metabolic liability update live.

⚙ Under the hood

Swap functional groups (H, F, Cl, OH, NH2, CH3, OCH3, CF3, COOH, tetrazole) at four positions on a hit compound docked in a simplified 3D receptor pocket. Live-updated potency score, cLogP, molecular weight, H-bond donor/acceptor counts, Lipinski Rule of Five compliance and CYP450 metabolic-stability risk demonstrate real medicinal chemistry lead-optimization tradeoffs, including the COOH to tetrazole bioisostere swap.

Three.jsmedicinal chemistrystructure-activity relationshippharmacophorelead optimizationbioisostereLipinski rule of five

3D · Three.js / WebGL renderer · 60 FPS target · runs fully client-side, no install