Comparing several methods in predicting of binding affinity of ligands to carbonic anhydrase

What is it about?

In our previous experience, we found that carbonic anhydrase (CA) is a very difficult target to be used in docking simulations on a computer, which would be very helpful when designing new drugs. In this paper we tested this by trying several very different computational methods: docking, LIE (Linear Interaction Energy), metadynamics and Quantitative Structure-Activity Relationship (QSAR). We found the latter approach to be most successful.

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