TRPV1 in complex with capsaicin
Close up of capsaicin binding
AI generated affinity map over capsaicin
AI generated affinity map of HIV protease
Crystal structure of fragment in exo site
with affinity map overlap
Heat map of affinity Red = high, Blue = low
AI generated affinity maps are a strong tool for drug discovery. By scaning over the whole protein, allosteric and substrate sites can be identified along with the binding site. The maps help hit to lead modifications to improve docking energy.
With 10^60 posible druglike compounds, the more discovery tools the better.
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