2 ms·
It's useful - it's doing the docking calculation as a statistical fit. There are a number of ML models such as fitting small-molecule structures to high-level
by jleyank 4y ago
It's useful - it's doing the docking calculation as a statistical fit. There are a number of ML models such as fitting small-molecule structures to high-level theory calculations to make conformer search go faster. However, the pose is just a prediction - the scoring function has to estimate how good the pose is and hopefully the numbers are valid comparing structures and poses against each other (the dreaded what do I make next question). It can provide insight into what's interacting in the binding, which suggests changes to the medchemist. It might also help with understanding why curious results might appear.