This is highly significant, as 30% of the compounds in vendor databases and 21% drug databases have potential tautomers 198 , 199 and it has been estimated that up to 95% of drug molecules contain ionizable groups. 198 What is clear is that there is a driving need to continue to advance the state-of-the-art AFE simulations to improve both precision and accuracy to meet the evolving challenges in the design of new therapeutics.
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